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

• ChemBase编号: 459102
• 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)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)CC1(CC1)NC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-16-4-2-5-17(10-16)12-22(7-8-22)24-21(27)19-11-20(26)25(15-19)14-18-6-3-9-23-13-18/h2-6,9-10,13,19H,7-8,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: CCVBEQHIMGOABW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7898675
• LogD (pH = 7.4): 1.8611321
• Log P: 1.8621418
• 摩尔折射率: 103.9247 cm^3
• 极化性: 40.158085 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

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