N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4,4-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 398167
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N1CCC(CC1)(C)C)N[C@H]1CN(C(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCC(CC1)(C)C)C(=O)C
• InChI: InChI=1S/C16H31N3O3S/c1-5-6-14-11-18(13(2)20)12-15(14)17-23(21,22)19-9-7-16(3,4)8-10-19/h14-15,17H,5-12H2,1-4H3/t14-,15-/m0/s1
• InChIKey: VJTUZAVTAFWTKM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4,4-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4,4-dimethylpiperidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-4,4-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.343338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67935264
• LogD (pH = 7.4): 0.67892015
• Log P: 0.67935824
• 摩尔折射率: 91.1727 cm^3
• 极化性: 36.811577 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3