(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(3-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 747980
• 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)[nH]nc(c1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-8-15(22-21-12)18(26)23-6-5-16-13(10-23)2-3-17(25)24(16)7-4-14-9-19-11-20-14/h8-9,11,13,16H,2-7,10H2,1H3,(H,19,20)(H,21,22)/t13-,16+/m0/s1
• InChIKey: OHEDYALCIHGTMS-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.36709 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
• Acid pKa: 9.84741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7126561
• LogD (pH = 7.4): -0.9769704
• Log P: -0.92345345
• 摩尔折射率: 97.1932 cm^3

Provided by Chembridge

• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -1.3
• LOG S: -2.0