(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 594246
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)n(ncc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H24N6O2/c1-22-16(4-7-21-22)18(26)23-8-6-15-13(11-23)2-3-17(25)24(15)9-5-14-10-19-12-20-14/h4,7,10,12-13,15H,2-3,5-6,8-9,11H2,1H3,(H,19,20)/t13-,15+/m0/s1
• InChIKey: VKXNGSJPLOMHGO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methylpyrazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-pyrazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7201816
• LogD (pH = 7.4): -0.98315316
• Log P: -0.9311476
• 摩尔折射率: 107.8177 cm^3
• 极化性: 36.36658 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -1.91
• LOG S: -1.48
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4