N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 357806
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCC1CN(CC1)C1CCCCCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCC1CCN(C1)C1CCCCCC1
• InChI: InChI=1S/C16H26N4O2/c21-15(14-10-18-16(22)19-14)17-9-12-7-8-20(11-12)13-5-3-1-2-4-6-13/h10,12-13H,1-9,11H2,(H,17,21)(H2,18,19,22)
• InChIKey: PJYFBYQUYDVDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111703
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4737644
• LogD (pH = 7.4): -1.7785631
• Log P: -0.18271707
• 摩尔折射率: 85.5533 cm^3
• 极化性: 32.865032 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -3.81
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 4