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

• ChemBase编号: 323677
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1CC(OCC1)(C)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C29H32FN3O3/c1-19-13-21(6-7-25(19)30)24-14-23-18-32(27(34)22-9-12-36-29(2,3)15-22)11-8-26(23)33(28(24)35)17-20-5-4-10-31-16-20/h4-7,10,13-14,16,22H,8-9,11-12,15,17-18H2,1-3H3
• InChIKey: DJCJXQLZJFKOIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7497637
• LogD (pH = 7.4): 2.8206344
• Log P: 2.8216379
• 摩尔折射率: 138.9367 cm^3
• 极化性: 52.257996 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: 2.12
• LOG S: -5.43
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4