(4aS,8aR)-1-propyl-6-(quinoline-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 724372
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c3c(ncc2)cccc3)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-12-24-19-10-13-23(14-15(19)7-8-20(24)25)21(26)17-9-11-22-18-6-4-3-5-16(17)18/h3-6,9,11,15,19H,2,7-8,10,12-14H2,1H3/t15-,19+/m0/s1
• InChIKey: BMVAZSSMFPRFNE-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-(quinoline-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-(quinoline-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-(quinolin-4-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8326567
• LogD (pH = 7.4): 1.8334781
• Log P: 1.8334886
• 摩尔折射率: 100.4861 cm^3
• 极化性: 39.790592 Å^3
• 极化表面积: 53.51 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: 1.69
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3