3-(4-fluoro-3-methylphenyl)-6-[2-(morpholin-4-yl)propanoyl]-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 342023
• 分子式: C28H31FN4O3
• 平均质量: 490.5691432
• 单一同位素质量: 490.23801909
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C(N1CCOCC1)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C28H31FN4O3/c1-19-14-22(5-6-25(19)29)24-15-23-18-32(27(34)20(2)31-10-12-36-13-11-31)9-7-26(23)33(28(24)35)17-21-4-3-8-30-16-21/h3-6,8,14-16,20H,7,9-13,17-18H2,1-2H3
• InChIKey: TXYUZNMBMTYSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-[2-(morpholin-4-yl)propanoyl]-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-[2-(morpholin-4-yl)propanoyl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-[2-(4-morpholinyl)propanoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.225137
• LogD (pH = 7.4): 1.9257619
• Log P: 1.9452426
• 摩尔折射率: 138.1264 cm^3
• 极化性: 51.948215 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.74
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5