(1R,5R)-6-(2-hydroxy-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 857950
• 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)c3c(cc(cc3)C)O)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-12-4-7-15(16(21)8-12)17(22)20-10-13-5-6-14(20)11-19(9-13)25(23,24)18(2)3/h4,7-8,13-14,21H,5-6,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: UVBGQZZSFHRLKB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-hydroxy-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2-hydroxy-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-hydroxy-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.274402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2608051
• LogD (pH = 7.4): 1.2075052
• Log P: 1.2615309
• 摩尔折射率: 96.2637 cm^3
• 极化性: 37.537777 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.46
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1