(1R,5R)-N,N-dimethyl-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 650820
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(n4cnnc4)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H24N6O3S/c1-21(2)28(26,27)23-9-14-6-7-17(11-23)24(10-14)18(25)15-4-3-5-16(8-15)22-12-19-20-13-22/h3-5,8,12-14,17H,6-7,9-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: HCNFZJVASHTKHB-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7957496
• LogD (pH = 7.4): -0.79561406
• Log P: -0.79561234
• 摩尔折射率: 117.4062 cm^3
• 极化性: 41.364697 Å^3
• 极化表面积: 91.64 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: 5
• 质子供体: 0
• Log P: -1.52
• LOG S: -2.16
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2