3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 407242
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C16H19N3O3/c1-9-3-2-4-10-14(9)18-7-11(15(10)21)16(22)19-6-5-12(17)13(20)8-19/h2-4,7,12-13,20H,5-6,8,17H2,1H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: HSHYEGISIUYNLN-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9899626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6753845
• LogD (pH = 7.4): -1.3999236
• Log P: -0.8534982
• 摩尔折射率: 84.2287 cm^3
• 极化性: 31.526018 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.9
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 1