(4aS,8aR)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 794326
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C[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)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H28N4O2/c1-3-9-24-17-8-10-23(12-15(17)6-7-18(24)25)20(26)16-11-21-19(14-4-5-14)22-13(16)2/h11,14-15,17H,3-10,12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: PTZSTWMWVSBTDB-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.149451
• LogD (pH = 7.4): 1.1495452
• Log P: 1.1495464
• 摩尔折射率: 99.8442 cm^3
• 极化性: 37.88545 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.39
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4