2-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 494313
• 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(C(=O)N(C(C)C)CCC3)CC1)cc(cc2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(cc2=O)CN1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)24-8-4-6-21(20(24)27)7-10-23(14-21)13-17-12-19(26)25-9-5-16(3)11-18(25)22-17/h5,9,11-12,15H,4,6-8,10,13-14H2,1-3H3
• InChIKey: DPINIGLGQKOPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-({8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4869913
• LogD (pH = 7.4): 0.26777244
• Log P: 1.3706288
• 摩尔折射率: 108.081 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: 2.45
• LOG S: -3.98
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3