(4aS,8aR)-6-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 704946
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H31N5O/c1-6-10-24-16-9-11-23(12-15(16)7-8-17(24)25)18-13(2)14(3)20-19(21-18)22(4)5/h15-16H,6-12H2,1-5H3/t15-,16+/m0/s1
• InChIKey: OAHZQLLGNIBCEZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92990816
• LogD (pH = 7.4): 2.2557302
• Log P: 2.588454
• 摩尔折射率: 103.1067 cm^3
• 极化性: 38.035664 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4