1-[(4aR,8aR)-4a-hydroxy-7-{[4-(3-methylphenyl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 630277
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1ccc(c2cc(ccc2)C)cc1)O
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C24H30N2O2/c1-18-4-3-5-22(14-18)21-8-6-20(7-9-21)15-25-12-10-24(28)11-13-26(19(2)27)17-23(24)16-25/h3-9,14,23,28H,10-13,15-17H2,1-2H3/t23-,24-/m1/s1
• InChIKey: SSLKALCBTNICIJ-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(3-methylphenyl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(3-methylphenyl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[(3'-methylbiphenyl-4-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• LogD (pH = 7.4): 1.0925969
• Log P: 2.4449174
• 摩尔折射率: 113.2707 cm^3
• 极化性: 45.236755 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.388579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60282636

Provided by Chembridge

• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1