3-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 518996
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C17H24N2O4/c1-17(23)7-8-19(10-14(17)20)16(22)12-9-11-5-3-4-6-13(11)18(2)15(12)21/h9,14,20,23H,3-8,10H2,1-2H3/t14-,17-/m0/s1
• InChIKey: TXYAXAMUGIXVTR-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1-methyl-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.466087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67466956
• LogD (pH = 7.4): -0.6746691
• Log P: -0.6746687
• 摩尔折射率: 87.5154 cm^3
• 极化性: 33.070793 Å^3
• 极化表面积: 81.08 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: 2
• Log P: -0.12
• LOG S: -2.74
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 1