(2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 678819
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)[C@H]2NC(=O)CC2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)[C@@H]1CCC(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-23(13-14-6-3-2-4-7-14)18-15(8-5-11-20-18)12-21-19(25)16-9-10-17(24)22-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: NCBKNZSKYOAPMU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.207323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77225417
• LogD (pH = 7.4): 1.437091
• Log P: 1.4608389
• 摩尔折射率: 96.6171 cm^3
• 极化性: 36.579155 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.18
• LOG S: -2.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6