N-[(3S,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 394110
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-6-7-13-8-20(9-14(13)19-25(5,23)24)17(22)15-10(2)16(12(4)21)18-11(15)3/h13-14,18-19H,6-9H2,1-5H3/t13-,14-/m1/s1
• InChIKey: YXJHXXKTTZXOCR-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.37503165
• Log P: 0.37531808
• 摩尔折射率: 97.3394 cm^3
• 极化性: 37.525265 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.527977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37531435

Provided by Chembridge

• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2