methyl (2R,4S)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 642823
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C19H24N2O4/c1-11-6-12(2)17-13(7-11)8-14(18(23)20-17)10-21-5-4-15(22)9-16(21)19(24)25-3/h6-8,15-16,22H,4-5,9-10H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: IJTNSACZXIRKAF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.994019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8866064
• LogD (pH = 7.4): 1.5790739
• Log P: 1.6014042
• 摩尔折射率: 97.5435 cm^3
• 极化性: 36.6066 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.31
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4