1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 346979
• 分子式: C28H33ClN2O3
• 平均质量: 481.02622
• 单一同位素质量: 480.21797061
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C28H33ClN2O3/c29-23-11-9-22(10-12-23)28(15-5-16-28)27(33)31-17-4-6-21-20-30(18-13-25(21)31)26(32)14-19-34-24-7-2-1-3-8-24/h1-3,7-12,21,25H,4-6,13-20H2/t21-,25+/m1/s1
• InChIKey: MUMUYPLAVVPHJM-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3932667
• LogD (pH = 7.4): 4.3932676
• Log P: 4.3932676
• 摩尔折射率: 133.3299 cm^3
• 极化性: 52.156063 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.48
• 极化表面积: 49.85 Å^2