N-[(3R,4S)-1-[(4,4-dimethylpiperidin-1-yl)sulfonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 604245
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)C)N1CCC(CC1)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)S(=O)(=O)N1CCC(CC1)(C)C
• InChI: InChI=1S/C16H31N3O3S/c1-5-6-14-11-19(12-15(14)17-13(2)20)23(21,22)18-9-7-16(3,4)8-10-18/h14-15H,5-12H2,1-4H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: BQJUIYMZDKFPNZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4,4-dimethylpiperidin-1-yl)sulfonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(4,4-dimethylpiperidin-1-ylsulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(4,4-dimethyl-1-piperidinyl)sulfonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 69.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.629719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67935735
• LogD (pH = 7.4): 0.67935824
• 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