(1R,5R)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 490496
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(N(C)C)cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H29N5O2S/c1-19(2)17-8-6-14(9-18-17)10-21-11-15-5-7-16(21)13-22(12-15)25(23,24)20(3)4/h6,8-9,15-16H,5,7,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: UDVPYVKVQZPZAA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-{[6-(dimethylamino)pyridin-3-yl]methyl}-N,N-dimethyl-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): -1.2093502
• LogD (pH = 7.4): 0.31083134
• Log P: 0.5299082
• 摩尔折射率: 101.4977 cm^3
• 极化性: 39.579132 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.12
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3