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

• ChemBase编号: 714831
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc[nH]3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H24N6O2/c25-16-3-2-14-12-23(18(26)17-20-5-6-21-17)10-4-15(14)24(16)9-1-8-22-11-7-19-13-22/h5-7,11,13-15H,1-4,8-10,12H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: PVJDTBPXEULGEM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8252125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5126776
• LogD (pH = 7.4): -1.0477982
• Log P: -0.97753495
• 摩尔折射率: 96.5301 cm^3
• 极化性: 36.454346 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -0.72
• LOG S: -2.49
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5