N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 713797
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CCC1)C(C(=O)NCC1(Cn2c(ncc2)C)CC1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H24N4O2/c1-12(20-8-3-4-14(20)21)15(22)18-10-16(5-6-16)11-19-9-7-17-13(19)2/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,18,22)
• InChIKey: HKIMBXVEKIQPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.387159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.306905
• LogD (pH = 7.4): -0.53790975
• Log P: -0.2945516
• 摩尔折射率: 82.6557 cm^3
• 极化性: 31.990273 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6