(1R,5R)-N,N-dimethyl-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 656163
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(SC)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O2S2/c1-18(2)24(21,22)20-11-14-8-9-16(13-20)19(10-14)12-15-6-4-5-7-17(15)23-3/h4-7,14,16H,8-13H2,1-3H3/t14-,16-/m1/s1
• InChIKey: IIKZZCMFBNHPHX-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(methylthio)benzyl]-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): -0.4641336
• LogD (pH = 7.4): 1.2275501
• Log P: 1.6732963
• 摩尔折射率: 101.6714 cm^3
• 极化性: 40.530125 Å^3
• 极化表面积: 43.86 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: 1.23
• LOG S: -1.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3