N-[(3R,4S)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 706471
• 分子式: C13H22N4O5S
• 平均质量: 346.40258
• 单一同位素质量: 346.13109082
• SMILES: C1(=O)NC(=O)CN1CC(=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)CN1CC(=O)NC1=O
• InChI: InChI=1S/C13H22N4O5S/c1-3-4-9-5-16(6-10(9)15-23(2,21)22)12(19)8-17-7-11(18)14-13(17)20/h9-10,15H,3-8H2,1-2H3,(H,14,18,20)/t9-,10-/m0/s1
• InChIKey: BMNWWCRQURIWOC-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(2,4-dioxo-1-imidazolidinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.568189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2746234
• LogD (pH = 7.4): -2.2774613
• Log P: -2.2745872
• 摩尔折射率: 80.8226 cm^3
• 极化性: 32.37701 Å^3
• 极化表面积: 115.89 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.17
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5