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

• ChemBase编号: 847174
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCn3cncc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H28N6O/c1-15-12-16(2)23-20(22-15)25-10-6-18-17(13-25)4-5-19(27)26(18)9-3-8-24-11-7-21-14-24/h7,11-12,14,17-18H,3-6,8-10,13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: BVEXYGVAPXQPEA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4,6-dimethylpyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4,6-dimethylpyrimidin-2-yl)-1-[3-(imidazol-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4,6-dimethylpyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]octahydro-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): -0.058107927
• LogD (pH = 7.4): 0.52110374
• Log P: 0.5914576
• 摩尔折射率: 105.4482 cm^3
• 极化性: 39.631527 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5