4-hydroxy-2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)quinoline-6-carboxamide

• ChemBase编号: 863731
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc3c(cc(C(=O)N)cc3)c(c1)O)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H22N4O4/c1-22-10-19(27-18(22)26)5-2-6-23(11-19)9-13-8-16(24)14-7-12(17(20)25)3-4-15(14)21-13/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: QVRRKXDXVWVDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.609005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5220562
• LogD (pH = 7.4): 0.6750306
• Log P: 0.78348243
• 摩尔折射率: 98.1048 cm^3
• 极化性: 38.932556 Å^3
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 108.99 Å^2
• 可自由旋转的化学键: 3