1-[(4aR,8aS)-1-(2,2-dimethyloxane-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 778836
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C1CCOC(C1)(C)C)CCCc1ccccc1
• InChI: InChI=1S/C26H38N2O3/c1-26(2)18-21(14-17-31-26)25(30)28-15-7-11-22-19-27(16-13-23(22)28)24(29)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,21-23H,6-7,10-19H2,1-2H3/t21?,22-,23+/m1/s1
• InChIKey: SMUFCHUQYCIZNG-NRSZHQCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(2,2-dimethyloxane-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2,2-dimethyloxane-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-6-(4-phenylbutanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9627433
• LogD (pH = 7.4): 2.962758
• Log P: 2.9627583
• 摩尔折射率: 122.999 cm^3
• 极化性: 48.081657 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: 1.9
• LOG S: -4.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5