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

• ChemBase编号: 680145
• 分子式: C17H24ClN3O3S
• 平均质量: 385.90876
• 单一同位素质量: 385.12269032
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc(Cl)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24ClN3O3S/c1-19(2)25(23,24)20-10-14-6-7-16(12-20)21(11-14)17(22)9-13-4-3-5-15(18)8-13/h3-5,8,14,16H,6-7,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: PLXBVXATPHLNCN-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9858835
• LogD (pH = 7.4): 0.9858849
• Log P: 0.9858849
• 摩尔折射率: 98.0978 cm^3
• 极化性: 39.088184 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.84
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2