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

• ChemBase编号: 695716
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: C1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)C4CCOCC4)CC3)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C24H31ClN2O3/c25-20-5-3-19(4-6-20)24(10-11-24)23(29)27-12-1-2-18-16-26(13-7-21(18)27)22(28)17-8-14-30-15-9-17/h3-6,17-18,21H,1-2,7-16H2/t18-,21+/m1/s1
• InChIKey: GMCAULGOXRWWJY-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclopropyl]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): 2.6157868
• LogD (pH = 7.4): 2.6157885
• Log P: 2.6157885
• 摩尔折射率: 116.8181 cm^3
• 极化性: 45.548958 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: 1.19
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3