(2S)-N2-[(4-methoxyphenyl)methyl]-N2-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 551781
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H](C(=O)N(Cc2ccc(cc2)OC)Cc2ccncc2)CCC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@@H]1CCCN1C(=O)N)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O3/c1-27-17-6-4-15(5-7-17)13-23(14-16-8-10-22-11-9-16)19(25)18-3-2-12-24(18)20(21)26/h4-11,18H,2-3,12-14H2,1H3,(H2,21,26)/t18-/m0/s1
• InChIKey: LTSBMYCVCTVJPR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[(4-methoxyphenyl)methyl]-N2-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[(4-methoxyphenyl)methyl]-N2-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-(4-methoxybenzyl)-N~2~-(pyridin-4-ylmethyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.436636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78366727
• LogD (pH = 7.4): 0.8916479
• Log P: 0.8932674
• 摩尔折射率: 101.454 cm^3
• 极化性: 39.102413 Å^3
• 极化表面积: 88.76 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.52
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6