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

• ChemBase编号: 568495
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)CC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCn1ncc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H28N6O/c1-2-24-12-15(9-22-24)11-23-7-6-18-16(13-23)3-4-19(26)25(18)8-5-17-10-20-14-21-17/h9-10,12,14,16,18H,2-8,11,13H2,1H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: FCYQXKMDRWHFBA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-pyrazol-4-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: 13.101822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3286066
• LogD (pH = 7.4): -0.8183945
• Log P: 0.14906362
• 摩尔折射率: 112.3597 cm^3
• 极化性: 38.683277 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.23
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6