(4aS,8aR)-1-propyl-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 401694
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ccncc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H27N3O2/c1-2-12-22-17-9-13-21(14-16(17)4-6-19(22)24)18(23)5-3-15-7-10-20-11-8-15/h7-8,10-11,16-17H,2-6,9,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: JPOJATZNHMTHAD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-[3-(pyridin-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-(3-pyridin-4-ylpropanoyl)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): 0.7663292
• LogD (pH = 7.4): 0.88115454
• Log P: 0.8828955
• 摩尔折射率: 93.0603 cm^3
• 极化性: 36.170464 Å^3
• 极化表面积: 53.51 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: 1.62
• LOG S: -1.69
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5