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

• ChemBase编号: 367845
• 分子式: C27H25F2N3O2
• 平均质量: 461.5031064
• 单一同位素质量: 461.1914835
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1CC=CCC1)C2)c1c(cc(cc1)F)F)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H25F2N3O2/c28-20-9-10-22(24(29)15-20)23-14-19-16-31(26(33)18-6-2-1-3-7-18)13-11-25(19)32(27(23)34)17-21-8-4-5-12-30-21/h1-2,4-5,8-10,12,14-15,18H,3,6-7,11,13,16-17H2
• InChIKey: UJIQVCIQJFALKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-3-ene-1-carbonyl)-3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(cyclohex-3-ene-1-carbonyl)-3-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(3-cyclohexen-1-ylcarbonyl)-3-(2,4-difluorophenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1485703
• LogD (pH = 7.4): 3.1655917
• Log P: 3.1658132
• 摩尔折射率: 128.1008 cm^3
• 极化性: 47.3932 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.99
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4