3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 531076
• 分子式: C25H22FN5O2S
• 平均质量: 475.5378832
• 单一同位素质量: 475.14782419
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nns1)C)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)Cc1cccnc1)C(=O)c1snnc1C
• InChI: InChI=1S/C25H22FN5O2S/c1-15-10-18(5-6-21(15)26)20-11-19-14-30(25(33)23-16(2)28-29-34-23)9-7-22(19)31(24(20)32)13-17-4-3-8-27-12-17/h3-6,8,10-12H,7,9,13-14H2,1-2H3
• InChIKey: RBNLWKCRVNJHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.338332
• LogD (pH = 7.4): 2.4091985
• Log P: 2.410202
• 摩尔折射率: 130.4731 cm^3
• 极化性: 47.54394 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.11
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4