N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 450202
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(C(=O)NCC2(Cn3c(ncc3)C)CC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-22-8-9-24(15)14-20(4-5-20)13-23-19(27)17-10-18(26)25(12-17)11-16-2-6-21-7-3-16/h2-3,6-9,17H,4-5,10-14H2,1H3,(H,23,27)
• InChIKey: RHXRJBDBFQPMDC-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)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.329775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5778039
• LogD (pH = 7.4): -0.70082426
• Log P: -0.4558465
• 摩尔折射率: 100.6188 cm^3
• 极化性: 38.83159 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -0.78
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7