3-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 535723
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-5-7-15-10-16(20(25)21-19(14)15)11-22-12-17(18(24)13-22)23-8-3-2-4-9-23/h5-7,10,17-18,24H,2-4,8-9,11-13H2,1H3,(H,21,25)/t17-,18-/m0/s1
• InChIKey: HONVXWUKQOJWNY-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.576335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3532692
• LogD (pH = 7.4): 0.15408698
• Log P: 2.0610075
• 摩尔折射率: 102.0038 cm^3
• 极化性: 38.5473 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.33
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3