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

• ChemBase编号: 661546
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: Fc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C17H21FN6O/c18-13-7-20-17(21-8-13)23-5-4-15-12(10-23)1-2-16(25)24(15)6-3-14-9-19-11-22-14/h7-9,11-12,15H,1-6,10H2,(H,19,22)/t12-,15+/m0/s1
• InChIKey: UFGKOMNGMGAAMK-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3600185
• LogD (pH = 7.4): 0.37701464
• Log P: 0.4290203
• 摩尔折射率: 91.4203 cm^3
• 极化性: 33.9958 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4