6-cyclobutyl-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 408958
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCC1)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)C1CCC1
• InChI: InChI=1S/C24H24FN3O/c25-22-7-2-1-6-20(22)21-14-18-16-27(19-4-3-5-19)13-10-23(18)28(24(21)29)15-17-8-11-26-12-9-17/h1-2,6-9,11-12,14,19H,3-5,10,13,15-16H2
• InChIKey: BXZJQPCSQFKOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclobutyl-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-cyclobutyl-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-cyclobutyl-3-(2-fluorophenyl)-1-(4-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): 0.32698947
• LogD (pH = 7.4): 2.1899636
• Log P: 2.8732977
• 摩尔折射率: 113.6288 cm^3
• 极化性: 42.74286 Å^3
• 极化表面积: 36.44 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: 3.39
• LOG S: -4.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4