2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 427770
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(c(=O)cc([nH]1)CN1C[C@H]([C@@H](CC1)N)O)c(ccc2C)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cc(=O)c2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C17H23N3O2/c1-10-3-4-11(2)17-16(10)14(21)7-12(19-17)8-20-6-5-13(18)15(22)9-20/h3-4,7,13,15,22H,5-6,8-9,18H2,1-2H3,(H,19,21)/t13-,15-/m1/s1
• InChIKey: GDNMNNAHAZQIBO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-5,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-5,8-dimethyl-1H-quinolin-4-one
• 别名: 2-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]methyl}-5,8-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.697591
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.513563
• LogD (pH = 7.4): -0.82318366
• Log P: 1.1330262
• 摩尔折射率: 90.6696 cm^3
• 极化性: 33.59185 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -2.76
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2