(1S,5R)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 335845
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)Nc2c(CC)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H26N4OS/c1-2-16-5-3-4-6-19(16)22-20(25)24-10-15-7-8-18(24)12-23(9-15)11-17-13-26-14-21-17/h3-6,13-15,18H,2,7-12H2,1H3,(H,22,25)/t15-,18+/m0/s1
• InChIKey: CSKRWSAGOGXAIW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-ethylphenyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.502223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0041192
• LogD (pH = 7.4): 3.0963764
• Log P: 3.1646965
• 摩尔折射率: 106.2036 cm^3
• 极化性: 40.27588 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4