2,6-dimethyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 341492
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1OC2(CCN(C(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-20-8-9-26-24(16-20)25(17-21(2)31-26)28(34)30-19-23-10-11-29(35-23)12-14-32(15-13-29)27(33)18-22-6-4-3-5-7-22/h3-9,16-17,23H,10-15,18-19H2,1-2H3,(H,30,34)
• InChIKey: FJRRYDSLZIHDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.188958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2747915
• LogD (pH = 7.4): 3.2803352
• Log P: 3.2804065
• 摩尔折射率: 136.1756 cm^3
• 极化性: 53.60834 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -7.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5