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

• ChemBase编号: 703585
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc(cc3)OC)F)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C21H27FN4O2/c1-28-18-4-2-15(19(22)10-18)12-25-8-7-20-16(13-25)3-5-21(27)26(20)9-6-17-11-23-14-24-17/h2,4,10-11,14,16,20H,3,5-9,12-13H2,1H3,(H,23,24)/t16-,20+/m0/s1
• InChIKey: RERWOSHCJHAQDU-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.799458
• LogD (pH = 7.4): 0.68570775
• Log P: 1.3494263
• 摩尔折射率: 105.3873 cm^3
• 极化性: 40.46009 Å^3
• 极化表面积: 61.46 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: 1.68
• LOG S: -3.45
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6