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

• ChemBase编号: 410877
• 分子式: C25H23F2N3O3
• 平均质量: 451.4652264
• 单一同位素质量: 451.17074805
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)C1CCCO1
• InChI: InChI=1S/C25H23F2N3O3/c26-17-6-7-19(21(27)13-17)20-12-16-14-29(25(32)23-5-3-11-33-23)10-8-22(16)30(24(20)31)15-18-4-1-2-9-28-18/h1-2,4,6-7,9,12-13,23H,3,5,8,10-11,14-15H2
• InChIKey: MVDBPRIRIDEFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-6-(oxolane-2-carbonyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2,4-difluorophenyl)-1-(2-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): 1.8406242
• LogD (pH = 7.4): 1.8576432
• Log P: 1.857865
• 摩尔折射率: 119.5217 cm^3
• 极化性: 44.697247 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: 2.01
• LOG S: -4.23
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4