N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 598609
• 分子式: C30H32N4O2S2
• 平均质量: 544.73068
• 单一同位素质量: 544.19666828
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)N(Cc2cscc2)C)C2CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CC1)N(Cc1cscc1)C
• InChI: InChI=1S/C30H32N4O2S2/c1-33(16-19-11-12-38-18-19)28-22(13-21-7-10-24(37-2)15-27(21)31-28)17-34(23-8-9-23)30(36)25-14-20-5-3-4-6-26(20)32-29(25)35/h7,10-15,18,23H,3-6,8-9,16-17H2,1-2H3,(H,32,35)
• InChIKey: FSBYPPTWSMLXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-cyclopropyl-N-{[2-[methyl(3-thienylmethyl)amino]-7-(methylthio)-3-quinolinyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2379446
• LogD (pH = 7.4): 5.374471
• Log P: 5.3766394
• 摩尔折射率: 158.1236 cm^3
• 极化性: 60.41188 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.47
• LOG S: -7.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7