N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 793191
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CC(C)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C23H29N3O3/c1-17(2)13-26(14-18-7-6-9-21(11-18)29-3)23(28)19-12-22(27)25(15-19)16-20-8-4-5-10-24-20/h4-11,17,19H,12-16H2,1-3H3
• InChIKey: SYOARRYKWSAJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0448194
• LogD (pH = 7.4): 2.0622783
• Log P: 2.062506
• 摩尔折射率: 111.6096 cm^3
• 极化性: 43.48071 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.61
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8