(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(6-methoxypyrimidin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 528348
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H]2[C@H](CN(c3cc(ncn3)OC)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: COc1ncnc(c1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1
• InChI: InChI=1S/C19H26N6O2/c1-27-18-11-17(21-13-22-18)24-9-5-16-15(12-24)3-4-19(26)25(16)8-2-7-23-10-6-20-14-23/h6,10-11,13-16H,2-5,7-9,12H2,1H3/t15-,16+/m0/s1
• InChIKey: YVDSBROBALEXAA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07841189
• LogD (pH = 7.4): 0.611554
• Log P: 0.68117505
• 摩尔折射率: 103.4094 cm^3
• 极化性: 38.642612 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6