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

• ChemBase编号: 718118
• 分子式: C26H25FN4O3
• 平均质量: 460.5001032
• 单一同位素质量: 460.1910689
• SMILES: n1(c2c(cc(c1=O)Cc1c(F)cccc1)CN(C(=O)C1CC(=O)NC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C26H25FN4O3/c27-22-6-2-1-5-18(22)10-19-11-21-16-30(25(33)20-12-24(32)29-14-20)9-7-23(21)31(26(19)34)15-17-4-3-8-28-13-17/h1-6,8,11,13,20H,7,9-10,12,14-16H2,(H,29,32)
• InChIKey: DNXVCINICCDYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-6-(5-oxopyrrolidine-3-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-(5-oxopyrrolidine-3-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorobenzyl)-6-[(5-oxo-3-pyrrolidinyl)carbonyl]-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.165834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44641247
• LogD (pH = 7.4): 0.5172792
• Log P: 0.51828265
• 摩尔折射率: 126.3889 cm^3
• 极化性: 47.28659 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.29
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5