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

• ChemBase编号: 550859
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2nc3c(cc2)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)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-12-24-19-11-13-23(14-16(19)8-10-20(24)25)21(26)18-9-7-15-5-3-4-6-17(15)22-18/h3-7,9,16,19H,2,8,10-14H2,1H3/t16-,19+/m0/s1
• InChIKey: POQBQONPRRLOIJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-(quinoline-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-(quinoline-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-(quinolin-2-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): 2.2193344
• LogD (pH = 7.4): 2.219339
• Log P: 2.219339
• 摩尔折射率: 100.1141 cm^3
• 极化性: 39.793034 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: 1.87
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3