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

• ChemBase编号: 581276
• 分子式: C28H29FN4OS
• 平均质量: 488.6194632
• 单一同位素质量: 488.20461079
• SMILES: n1(c2c(cc(c1=O)Cc1ccccc1)CN(Cc1sc(nc1)N(C)C)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c2CCN(Cc2cc(c1=O)Cc1ccccc1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C28H29FN4OS/c1-31(2)28-30-16-25(35-28)19-32-13-12-26-23(18-32)15-22(14-20-6-4-3-5-7-20)27(34)33(26)17-21-8-10-24(29)11-9-21/h3-11,15-16H,12-14,17-19H2,1-2H3
• InChIKey: WAHHRHITDOBYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-fluorophenyl)methyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-benzyl-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-benzyl-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(4-fluorobenzyl)-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): 3.148437
• LogD (pH = 7.4): 4.603676
• Log P: 4.7946715
• 摩尔折射率: 142.0815 cm^3
• 极化性: 52.803318 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -6.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6