3-(2-fluorophenyl)-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 677416
• 分子式: C27H27FN4OS
• 平均质量: 474.5928832
• 单一同位素质量: 474.18896072
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1nc(cs1)C(C)C)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)C
• InChI: InChI=1S/C27H27FN4OS/c1-18(2)24-17-34-26(30-24)16-31-12-9-25-20(15-31)13-22(21-5-3-4-6-23(21)28)27(33)32(25)14-19-7-10-29-11-8-19/h3-8,10-11,13,17-18H,9,12,14-16H2,1-2H3
• InChIKey: IJRORESANUKUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9214876
• LogD (pH = 7.4): 3.7670486
• Log P: 3.7944891
• 摩尔折射率: 134.7575 cm^3
• 极化性: 50.75952 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5