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

• ChemBase编号: 627604
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: N1([C@H]2[C@H](CN(Cc3ncnn3CC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCn1ncnc1CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C18H27N7O/c1-2-25-17(21-13-22-25)11-23-7-6-16-14(10-23)3-4-18(26)24(16)8-5-15-9-19-12-20-15/h9,12-14,16H,2-8,10-11H2,1H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: UFDRRVWOTCRFCD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6846814
• LogD (pH = 7.4): -0.6401465
• Log P: -0.46428958
• 摩尔折射率: 110.8608 cm^3
• 极化性: 37.819008 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.19
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6