3-[(2-fluorophenyl)methyl]-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 654074
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: n1(c2c(cc(c1=O)Cc1c(F)cccc1)CN(C(=O)C1=C(OCCO1)C)CC2)Cc1cnccc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C27H26FN3O4/c1-18-25(35-12-11-34-18)27(33)30-10-8-24-22(17-30)14-21(13-20-6-2-3-7-23(20)28)26(32)31(24)16-19-5-4-9-29-15-19/h2-7,9,14-15H,8,10-13,16-17H2,1H3
• InChIKey: HASDHEBIQYMSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorobenzyl)-6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-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): 1.1977156
• LogD (pH = 7.4): 1.2685829
• Log P: 1.2695863
• 摩尔折射率: 132.6341 cm^3
• 极化性: 49.05837 Å^3
• 极化表面积: 71.97 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: 2.33
• LOG S: -4.73
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5