(1S,5R)-N-cyclohexyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 666714
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NC3CCCCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)NC1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c23-17-13-6-7-16(22(17)9-15-11-25-12-19-15)10-21(8-13)18(24)20-14-4-2-1-3-5-14/h11-14,16H,1-10H2,(H,20,24)/t13-,16+/m0/s1
• InChIKey: VQDDROSBMZLJSY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-cyclohexyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-cyclohexyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-cyclohexyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.798626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3287276
• LogD (pH = 7.4): 1.3288705
• Log P: 1.3288724
• 摩尔折射率: 95.6904 cm^3
• 极化性: 37.14427 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3