2-ethyl-8-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646717
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(nc(cc1=O)CN1CC3(CN(C(=O)CC3)CC)CCC1)cc(cc2)C
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cc(=O)n3c(n2)cc(cc3)C)CCC1=O
• InChI: InChI=1S/C21H28N4O2/c1-3-24-15-21(8-5-19(24)26)7-4-9-23(14-21)13-17-12-20(27)25-10-6-16(2)11-18(25)22-17/h6,10-12H,3-5,7-9,13-15H2,1-2H3
• InChIKey: XIWRUAYFEDHELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1960326
• LogD (pH = 7.4): 0.5252506
• Log P: 1.0425956
• 摩尔折射率: 108.0574 cm^3
• 极化性: 40.439537 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3