N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 523438
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2cc(ccc2)C)C1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1CN(C(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-16-3-2-4-18(11-16)13-22(7-8-22)24-21(27)19-12-20(26)25(15-19)14-17-5-9-23-10-6-17/h2-6,9-11,19H,7-8,12-15H2,1H3,(H,24,27)
• InChIKey: NPQCIOXNWBZIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.752538
• LogD (pH = 7.4): 1.8605223
• Log P: 1.8621418
• 摩尔折射率: 103.9247 cm^3
• 极化性: 40.15783 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.308483

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.65
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6