(1R,5R)-6-(3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 616393
• 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)c3cc(OC)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(22,23)19-10-13-7-8-15(12-19)20(11-13)17(21)14-5-4-6-16(9-14)24-3/h4-6,9,13,15H,7-8,10-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: PWNRHLBGSQZTMC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24400209
• LogD (pH = 7.4): 0.24400356
• Log P: 0.24400358
• 摩尔折射率: 95.7048 cm^3
• 极化性: 37.679363 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: -0.06
• LOG S: -3.14
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2