2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 423006
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@H](CN(C1)CCC=C(C)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1C(=O)CNC1=O)CCC=C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-4-6-14-10-21(8-5-7-13(2)3)11-15(14)20-16(23)12-22-17(24)9-19-18(22)25/h7,14-15H,4-6,8-12H2,1-3H3,(H,19,25)(H,20,23)/t14-,15-/m0/s1
• InChIKey: CGRNCZXIQYZPDI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(3R*,4S*)-1-(4-methyl-3-penten-1-yl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.145061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.680475
• LogD (pH = 7.4): -1.2686868
• Log P: 0.65338695
• 摩尔折射率: 96.8236 cm^3
• 极化性: 37.358223 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8