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

• ChemBase编号: 384452
• 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(Cc3nc([nH]c3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H26N6O/c1-13-20-9-16(22-13)11-23-6-5-17-14(10-23)2-3-18(25)24(17)7-4-15-8-19-12-21-15/h8-9,12,14,17H,2-7,10-11H2,1H3,(H,19,21)(H,20,22)/t14-,17+/m0/s1
• InChIKey: ZMLYUUWNRNYGNL-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4624856
• LogD (pH = 7.4): -1.1349373
• Log P: -0.5495378
• 摩尔折射率: 95.581 cm^3
• 极化性: 36.85487 Å^3
• 极化表面积: 80.91 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: 2
• Log P: -0.93
• LOG S: -2.21
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5