2,3-dimethyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 320990
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC1OC3(CCN(C(=O)Cc4ccccc4)CC3)CC1)c2
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-19-20(2)31-25-17-22(8-9-24(25)30-19)27(34)29-18-23-10-11-28(35-23)12-14-32(15-13-28)26(33)16-21-6-4-3-5-7-21/h3-9,17,23H,10-16,18H2,1-2H3,(H,29,34)
• InChIKey: MVVYIPWPJCWRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.778448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.066456
• LogD (pH = 7.4): 2.0665321
• Log P: 2.066533
• 摩尔折射率: 133.197 cm^3
• 极化性: 52.70951 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -7.43
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5