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

• ChemBase编号: 763133
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3ccccc3)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)CSc1ccccc1
• InChI: InChI=1S/C17H25N3O3S2/c1-18(2)25(22,23)19-10-14-8-9-15(12-19)20(11-14)17(21)13-24-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OHQIENCYNGMQFH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.797235
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5389572
• LogD (pH = 7.4): 0.5389585
• Log P: 0.5389585
• 摩尔折射率: 100.9765 cm^3
• 极化性: 40.23891 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.72
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3