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

• ChemBase编号: 652067
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C16H26N4O2S/c1-5-6-13-9-20(11-16(13)18-23(4,21)22)10-14-7-15(8-17)19(3)12(14)2/h7,13,16,18H,5-6,9-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: JGBXQHOHYFJGPI-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.59128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3284322
• LogD (pH = 7.4): 0.41718194
• Log P: 1.0274258
• 摩尔折射率: 92.1846 cm^3
• 极化性: 36.086323 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.04
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 5