(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 609968
• 分子式: C25H33ClN2O3
• 平均质量: 444.99412
• 单一同位素质量: 444.21797061
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)C3CCOCC3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C25H33ClN2O3/c26-21-6-4-20(5-7-21)25(11-2-12-25)24(30)28-13-1-3-19-17-27(14-8-22(19)28)23(29)18-9-15-31-16-10-18/h4-7,18-19,22H,1-3,8-17H2/t19-,22+/m1/s1
• InChIKey: ZGLGOUWPXPTWDT-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(tetrahydro-2H-pyran-4-ylcarbonyl)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): 3.060355
• LogD (pH = 7.4): 3.060357
• Log P: 3.0603573
• 摩尔折射率: 121.4191 cm^3
• 极化性: 47.386265 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3