3-(1-benzothiophen-3-yl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 683415
• 分子式: C25H26N4OS2
• 平均质量: 462.63014
• 单一同位素质量: 462.15480347
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1sc(nc1)N1CCCC1)CC2)C)c1csc2c1cccc2
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1csc2c1cccc2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C25H26N4OS2/c1-27-22-8-11-28(15-18-13-26-25(32-18)29-9-4-5-10-29)14-17(22)12-20(24(27)30)21-16-31-23-7-3-2-6-19(21)23/h2-3,6-7,12-13,16H,4-5,8-11,14-15H2,1H3
• InChIKey: OJOKPTQGABFKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzothiophen-3-yl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(1-benzothiophen-3-yl)-1-methyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(1-benzothien-3-yl)-1-methyl-6-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-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): 2.3218076
• LogD (pH = 7.4): 3.735165
• Log P: 3.9034834
• 摩尔折射率: 133.5326 cm^3
• 极化性: 50.91122 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4