3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 485332
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C22H23N3O2/c1-15-7-8-19-17(11-15)13-18(21(26)24-19)14-25-10-9-23-22(27)20(25)12-16-5-3-2-4-6-16/h2-8,11,13,20H,9-10,12,14H2,1H3,(H,23,27)(H,24,26)/t20-/m0/s1
• InChIKey: YMUYZCGUYUKJHH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.639207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5955666
• LogD (pH = 7.4): 2.7915993
• Log P: 2.8823721
• 摩尔折射率: 108.1264 cm^3
• 极化性: 40.568157 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.0
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4