(1S,5R)-6-(4-methoxybenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 710494
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)17(21)19-10-13-4-5-14(12-19)20(11-13)25(22,23)16-8-6-15(24-3)7-9-16/h6-9,13-14H,4-5,10-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: LZZRMLAFUURHEN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methoxybenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(4-methoxybenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[(4-methoxyphenyl)sulfonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62686366
• LogD (pH = 7.4): 0.62686414
• Log P: 0.62686414
• 摩尔折射率: 95.0853 cm^3
• 极化性: 37.4758 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2