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

• ChemBase编号: 487002
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(c[nH]1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-8-20-17(22-12)18(26)23-6-5-15-13(10-23)2-3-16(25)24(15)7-4-14-9-19-11-21-14/h8-9,11,13,15H,2-7,10H2,1H3,(H,19,21)(H,20,22)/t13-,15+/m0/s1
• InChIKey: OJGXVHWCLTZZIB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.236853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6793901
• LogD (pH = 7.4): -0.94065195
• Log P: -0.8885637
• 摩尔折射率: 96.0603 cm^3
• 极化性: 36.380375 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.54
• LOG S: -2.65
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4