3-[(2-fluorophenyl)methyl]-1-methyl-6-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 435182
• 分子式: C21H21FN4O2S2
• 平均质量: 444.5454432
• 单一同位素质量: 444.10899615
• SMILES: c12c(n(c(=O)c(c1)Cc1c(F)cccc1)C)CCN(C2)C(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)Cc1ccccc1F)CSc1nnc(s1)C
• InChI: InChI=1S/C21H21FN4O2S2/c1-13-23-24-21(30-13)29-12-19(27)26-8-7-18-16(11-26)10-15(20(28)25(18)2)9-14-5-3-4-6-17(14)22/h3-6,10H,7-9,11-12H2,1-2H3
• InChIKey: QPVVYFLIACSNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-1-methyl-6-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-1-methyl-6-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorobenzyl)-1-methyl-6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.706982
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5629102
• LogD (pH = 7.4): 1.5629125
• Log P: 1.5629125
• 摩尔折射率: 119.8837 cm^3
• 极化性: 43.98428 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.12
• LOG S: -4.91
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5