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

• ChemBase编号: 398662
• 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(C[C@H](C1)CC2)CCSc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1)C
• InChI: InChI=1S/C17H27N3O2S2/c1-18(2)24(21,22)20-13-15-8-9-16(14-20)19(12-15)10-11-23-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PTRINRALRUYZRW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(phenylthio)ethyl]-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): -0.6873521
• LogD (pH = 7.4): 1.0170493
• Log P: 1.4908587
• 摩尔折射率: 101.351 cm^3
• 极化性: 40.534428 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4