N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 664508
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@H](CN(C1)C1CCCCC1)C1CC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c23-16(11-22-17(24)8-19-18(22)25)20-15-10-21(9-14(15)12-6-7-12)13-4-2-1-3-5-13/h12-15H,1-11H2,(H,19,25)(H,20,23)/t14-,15+/m1/s1
• InChIKey: ZHSCVMVUXSTNTR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.106978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2734818
• LogD (pH = 7.4): -2.3225884
• Log P: 0.1814747
• 摩尔折射率: 92.11 cm^3
• 极化性: 36.166607 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.71
• LOG S: -2.35
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5