3-(4-fluoro-3-methylphenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 827788
• 分子式: C26H26FN3O3
• 平均质量: 447.5013432
• 单一同位素质量: 447.19581993
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F)C1CCCO1
• InChI: InChI=1S/C26H26FN3O3/c1-17-12-19(6-7-22(17)27)21-13-20-16-29(26(32)24-5-3-11-33-24)10-8-23(20)30(25(21)31)15-18-4-2-9-28-14-18/h2,4,6-7,9,12-14,24H,3,5,8,10-11,15-16H2,1H3
• InChIKey: HJDFOCBMIQJWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-1-(3-pyridinylmethyl)-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.905304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0752428
• LogD (pH = 7.4): 2.146109
• Log P: 2.1471126
• 摩尔折射率: 124.8687 cm^3
• 极化性: 46.744247 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4