uspto-grants-2015_12 · 10.6084/m9.figshare.5104873.v1 · US09212190B2
查看amino]cyclohexyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.0[2,6]]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetic acid 分子结构式](/api/mol/68115480/svg/360x280.svg)
HCID68115480
2-[(3S)-12-[(4-[[(tert-butoxy)carbonyl](methyl)amino]cyclohexyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.0[2,6]]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetic acid
2-[(3S)-12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
C23H31N3O5S461.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@H](CC(=O)O)CC4)CC1
- InChIKey
- ZNRGDSCXIPXTLB-NFOMZHRRSA-N
- 分子式
- C23H31N3O5S
- 平均分子量
- 461.6 g/mol
- 单同位素质量
- 461.19844227
COMPUTED
结构计算性质
- XLogP
- 4.1
- 极性表面积
- 130 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 7
- 重原子
- 32
- 形式电荷
- 0
- 复杂度
- 694
ALIASES
名称与别名
SCHEMBL10343888SCHEMBL15115640SCHEMBL15227366ZNRGDSCXIPXTLB-NFOMZHRRSA-N2-[(3S)-12-[(4-[[(tert-butoxy)carbonyl](methyl)amino]cyclohexyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.0[2,6]]dodeca-1(8),2(6),9,11-tetraen-3-yl]acetic acid
REACTIONS
