3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 561218
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-15-7-8-19-16(11-15)12-17(20(24)22-19)13-23-10-9-21(25,14-23)18-5-3-2-4-6-18/h2-8,11-12,25H,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: ZAPMAZUPIIINIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 3-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.457564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3084401
• LogD (pH = 7.4): 1.3277919
• Log P: 2.8404312
• 摩尔折射率: 101.5401 cm^3
• 极化性: 38.13969 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3