N-{[8-(2,6-dimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 334939
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)C4CCCCC4)CC3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C28H37N3O3/c1-19-8-9-25-23(16-19)24(17-20(2)30-25)27(33)31-14-12-28(13-15-31)11-10-22(34-28)18-29-26(32)21-6-4-3-5-7-21/h8-9,16-17,21-22H,3-7,10-15,18H2,1-2H3,(H,29,32)
• InChIKey: HJFGFDHYZOEYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2,6-dimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(2,6-dimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-({8-[(2,6-dimethyl-4-quinolinyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.60325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5544267
• LogD (pH = 7.4): 3.5595038
• Log P: 3.559569
• 摩尔折射率: 132.6559 cm^3
• 极化性: 52.486652 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -8.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4