N-{[8-(2,3,6-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 368116
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: c1(C(=O)N2CCC3(OC(CNC(=O)C4CCCCC4)CC3)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC3(CC1)CCC(O3)CNC(=O)C1CCCCC1)c(c(n2)C)C
• InChI: InChI=1S/C29H39N3O3/c1-19-9-10-25-24(17-19)26(20(2)21(3)31-25)28(34)32-15-13-29(14-16-32)12-11-23(35-29)18-30-27(33)22-7-5-4-6-8-22/h9-10,17,22-23H,4-8,11-16,18H2,1-3H3,(H,30,33)
• InChIKey: KMPPQCIIWYAYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(2,3,6-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(2,3,6-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-({8-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.609278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0609202
• LogD (pH = 7.4): 4.072836
• Log P: 4.0729904
• 摩尔折射率: 137.6971 cm^3
• 极化性: 54.251232 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: 3.96
• LOG S: -7.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4