(1S,5R)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 330413
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)Nc2cc(c3ncsc3)ccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C18H20N4O2S/c23-17-13-4-2-6-15(20-17)9-22(8-13)18(24)21-14-5-1-3-12(7-14)16-10-25-11-19-16/h1,3,5,7,10-11,13,15H,2,4,6,8-9H2,(H,20,23)(H,21,24)/t13-,15+/m1/s1
• InChIKey: VKZTWAVVBNRGKQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-10-oxo-N-[3-(1,3-thiazol-4-yl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.127553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9951265
• LogD (pH = 7.4): 1.9951919
• Log P: 1.9951936
• 摩尔折射率: 96.6127 cm^3
• 极化性: 37.711426 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2