3-[(2-fluorophenyl)methyl]-1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 430821
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: c12c(n(c(=O)c(c1)Cc1c(F)cccc1)C)CCN(C2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)Cc1ccccc1F)CCc1scnc1C
• InChI: InChI=1S/C23H24FN3O2S/c1-15-21(30-14-25-15)7-8-22(28)27-10-9-20-18(13-27)12-17(23(29)26(20)2)11-16-5-3-4-6-19(16)24/h3-6,12,14H,7-11,13H2,1-2H3
• InChIKey: IRSJKIPZOXIUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorobenzyl)-1-methyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 2.190271
• LogD (pH = 7.4): 2.1906002
• Log P: 2.1906044
• 摩尔折射率: 117.294 cm^3
• 极化性: 43.558605 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.69
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5