1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase编号: 544651
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccccc1C)COc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-19-8-5-6-9-20(19)16-24(28)27-14-7-10-21-17-26(15-13-23(21)27)25(29)18-30-22-11-3-2-4-12-22/h2-6,8-9,11-12,21,23H,7,10,13-18H2,1H3/t21-,23+/m1/s1
• InChIKey: NTJRHDBQUBZGOB-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• 别名: (4aR*,8aS*)-1-[(2-methylphenyl)acetyl]-6-(phenoxyacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.583088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9857879
• LogD (pH = 7.4): 2.9857883
• Log P: 2.9857883
• 摩尔折射率: 116.9926 cm^3
• 极化性: 45.420578 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5