3-(3-fluorophenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 439164
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cc(c(cc1)O)OC)c1cc(F)ccc1)CCn1nc(cc1)C
• Canonical SMILES: COc1cc(ccc1O)CN1CCc2c(C1)cc(c(=O)n2CCn1ccc(n1)C)c1cccc(c1)F
• InChI: InChI=1S/C28H29FN4O3/c1-19-8-11-32(30-19)12-13-33-25-9-10-31(17-20-6-7-26(34)27(14-20)36-2)18-22(25)16-24(28(33)35)21-4-3-5-23(29)15-21/h3-8,11,14-16,34H,9-10,12-13,17-18H2,1-2H3
• InChIKey: ZVZYMCXDXRDDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-1-[2-(3-methylpyrazol-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-(4-hydroxy-3-methoxybenzyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.929591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4812245
• LogD (pH = 7.4): 2.9053042
• Log P: 3.0805516
• 摩尔折射率: 150.0015 cm^3
• 极化性: 51.98168 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.91
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 6