(1R,5R)-6-[2-(benzyloxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 652098
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOCc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCOCc1ccccc1)C
• InChI: InChI=1S/C18H29N3O3S/c1-19(2)25(22,23)21-13-17-8-9-18(14-21)20(12-17)10-11-24-15-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: PRFQRXZMBSOQKU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(benzyloxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(benzyloxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[2-(benzyloxy)ethyl]-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): -1.0972507
• LogD (pH = 7.4): 0.5801894
• Log P: 0.9981037
• 摩尔折射率: 99.956 cm^3
• 极化性: 40.0236 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5