N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 504971
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C17H25N3O2S/c1-20(2)17(7-8-23-11-17)10-18-15(21)13-9-12-5-3-4-6-14(12)19-16(13)22/h9H,3-8,10-11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XPNCFRPOLNIGJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4333713
• LogD (pH = 7.4): -0.71154505
• Log P: 0.54884386
• 摩尔折射率: 95.9128 cm^3
• 极化性: 36.38067 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.53
• LOG S: -2.96
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4