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

• ChemBase编号: 736475
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N6O/c1-22-10-14(8-21-22)11-23-6-5-17-15(12-23)2-3-18(25)24(17)7-4-16-9-19-13-20-16/h8-10,13,15,17H,2-7,11-12H2,1H3,(H,19,20)/t15-,17+/m0/s1
• InChIKey: WIEZLEXQQOUPSF-DOTOQJQBSA-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-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7363927
• LogD (pH = 7.4): -1.2291248
• Log P: -0.20774433
• 摩尔折射率: 107.6111 cm^3
• 极化性: 36.844746 Å^3
• 极化表面积: 70.05 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: -0.39
• LOG S: -2.67
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5