N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 448070
• 分子式: C33H41N5O4
• 平均质量: 571.70974
• 单一同位素质量: 571.31585482
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)N1CC(O)CCC1)CCCN1C(=O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1cc2CCCCc2[nH]c1=O)CCCN1CCCC1=O
• InChI: InChI=1S/C33H41N5O4/c1-22-11-12-24-18-25(31(34-29(24)17-22)37-14-4-8-26(39)21-37)20-38(16-6-15-36-13-5-10-30(36)40)33(42)27-19-23-7-2-3-9-28(23)35-32(27)41/h11-12,17-19,26,39H,2-10,13-16,20-21H2,1H3,(H,35,41)
• InChIKey: USJSUZIMCVEBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-2-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.094626
• LogD (pH = 7.4): 2.5869985
• Log P: 2.5993283
• 摩尔折射率: 165.0308 cm^3
• 极化性: 63.037598 Å^3
• 极化表面积: 106.08 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: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -6.52
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 8