(1S,5R)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 484517
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(=O)Nc2cc(ccc2OC)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-11(22)20-8-12-3-5-14(10-20)21(9-12)17(23)19-15-7-13(18)4-6-16(15)24-2/h4,6-7,12,14H,3,5,8-10H2,1-2H3,(H,19,23)/t12-,14+/m0/s1
• InChIKey: DXDGHSRHHUSIKY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-acetyl-N-(5-chloro-2-methoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.682302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4152359
• LogD (pH = 7.4): 1.4152147
• Log P: 1.4152362
• 摩尔折射率: 92.8018 cm^3
• 极化性: 35.270348 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.02
• LOG S: -3.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2