N-[(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 748536
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@H](NS(=O)(=O)CC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CC)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C17H28N4O2S/c1-5-7-14-10-21(12-17(14)19-24(22,23)6-2)11-15-8-16(9-18)20(4)13(15)3/h8,14,17,19H,5-7,10-12H2,1-4H3/t14-,17-/m0/s1
• InChIKey: CWFSZIMCUXTRIG-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.691953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79552525
• LogD (pH = 7.4): 0.94594854
• Log P: 1.536423
• 摩尔折射率: 97.057 cm^3
• 极化性: 37.92386 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.59
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 6