[(2R)-3-(2-{2-chloro-5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-pyrimidinyl}hydrazino)-2-(cyclopentyl methyl)-3-oxopropyl][(phenylmethyl)oxy]formamide (HCID 86636926)

基本信息

标准SMILES: CN1C[C@@H]2C[C@H]1CN2c1nc(Cl)nc(NNC(=O)[C@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c1F
InChIKey: NKANMRPZGWUSPJ-FSSWDIPSSA-N
分子式: C27H35ClFN7O3
平均分子量: 560.1 g/mol
单同位素质量: 559.2473939

名称与标识

首选名称: [(2R)-3-(2-{2-chloro-5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-pyrimidinyl}hydrazino)-2-(cyclopentyl methyl)-3-oxopropyl][(phenylmethyl)oxy]formamide
IUPAC: N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

名称与别名

SCHEMBL1189433NKANMRPZGWUSPJ-FSSWDIPSSA-N[(2R)-3-(2-{2-chloro-5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-pyrimidinyl}hydrazino)-2-(cyclopentyl methyl)-3-oxopropyl][(phenylmethyl)oxy]formamide[(2R)-3-(2-{2-chloro-5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-pyrimidinyl}hydrazino)-2-(cyclopentylmethyl)-3-oxopropyl][(phenylmethyl)oxy]formamide

数据库标识

PubChem CID: 86636926

性质

结构计算性质

XLogP: 5.2
极性表面积: 103 Å²
氢键供体: 2
氢键受体: 9
可旋转键: 11
重原子: 39
形式电荷: 0
复杂度: 818

化合物笔记

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