3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 645187
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CC(c1ccccc1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-22(2,18-6-4-3-5-7-18)14-21(27)25(15-17-10-12-23-13-11-17)16-19-8-9-20(26)24-19/h3-7,10-13,19H,8-9,14-16H2,1-2H3,(H,24,26)/t19-/m0/s1
• InChIKey: VLVIKLSQQICVLY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: 3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-4-ylmethyl)butanamide
• 别名: 3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-phenyl-N-(pyridin-4-ylmethyl)butanamide

理论计算性质

JChem

• 极化性: 40.964443 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.283922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9888682
• LogD (pH = 7.4): 2.0968523
• Log P: 2.098472
• 摩尔折射率: 105.0207 cm^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.2