1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(4-phenylphenyl)propan-1-one

• ChemBase编号: 428318
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCc2ccc(c3ccccc3)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22(25-15-13-23(27)12-14-24-16-21(23)17-25)11-8-18-6-9-20(10-7-18)19-4-2-1-3-5-19/h1-7,9-10,21,24,27H,8,11-17H2/t21-,23-/m0/s1
• InChIKey: CWPPKNMTEXCWJK-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(4-phenylphenyl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-3-(4-phenylphenyl)propan-1-one
• 别名: (4aS*,8aS*)-2-(3-biphenyl-4-ylpropanoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0848624
• LogD (pH = 7.4): -0.07801747
• Log P: 2.1028833
• 摩尔折射率: 107.6451 cm^3
• 极化性: 43.473003 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4