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

• ChemBase编号: 561362
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(ccn1)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: COc1ccnc(n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1
• InChI: InChI=1S/C19H26N6O2/c1-27-17-5-7-21-19(22-17)24-11-6-16-15(13-24)3-4-18(26)25(16)10-2-9-23-12-8-20-14-23/h5,7-8,12,14-16H,2-4,6,9-11,13H2,1H3/t15-,16+/m0/s1
• InChIKey: VNNBJSHSJOTTRA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(4-methoxypyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(4-methoxypyrimidin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(4-methoxypyrimidin-2-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): 0.18295094
• LogD (pH = 7.4): 0.69617295
• Log P: 0.7655036
• 摩尔折射率: 103.0419 cm^3
• 极化性: 38.64682 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: 2.09
• LOG S: -3.69
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6