2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 630838
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-16-14-24-20(17(2)22(16)26)15-25-13-12-23(27,18-8-4-3-5-9-18)19-10-6-7-11-21(19)25/h3-5,8-9,14,19,21,27H,6-7,10-13,15H2,1-2H3,(H,24,26)/t19-,21-,23+/m0/s1
• InChIKey: NXKAFBXFDWYKFN-IEIRFRATSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.512608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3797745
• LogD (pH = 7.4): 2.1219792
• Log P: 3.294327
• 摩尔折射率: 109.8047 cm^3
• 极化性: 42.326225 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.33
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3