(1R,5R)-3-methanesulfonyl-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 330263
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Nc3c(ccc(c3)C)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12-4-7-16(24-2)15(8-12)18-17(21)20-10-13-5-6-14(20)11-19(9-13)25(3,22)23/h4,7-8,13-14H,5-6,9-11H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: ORZRVDINHONSSR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5R*)-N-(2-methoxy-5-methylphenyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.865971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8196516
• LogD (pH = 7.4): 0.81963766
• Log P: 0.8196518
• 摩尔折射率: 96.6392 cm^3
• 极化性: 37.42788 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.13
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2