(2S)-3-methyl-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)butanamide

• ChemBase编号: 414952
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)N[C@H](C(=O)N)C(C)C)CCC1=O
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)18(19(21)26)22-16(24)8-10-20(11-9-17(25)23-20)12-15-6-4-14(3)5-7-15/h4-7,13,18H,8-12H2,1-3H3,(H2,21,26)(H,22,24)(H,23,25)/t18-,20?/m0/s1
• InChIKey: RRROHUCFMSUXOK-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)butanamide
• IUPAC传统名: (2S)-3-methyl-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)butanamide
• 别名: N~2~-{3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-valinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.803281
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4781728
• LogD (pH = 7.4): 1.4781716
• Log P: 1.478173
• 摩尔折射率: 99.8807 cm^3
• 极化性: 38.93615 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -1.08
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7