2-({9-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: 417568
• 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)c(ccc2)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)24-10-5-7-21(20(24)27)8-11-23(14-21)13-17-12-18(26)25-9-4-6-16(3)19(25)22-17/h4,6,9,12,15H,5,7-8,10-11,13-14H2,1-3H3
• InChIKey: RJZISFOTZAYGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({9-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-({9-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]-9-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): -1.3042252
• LogD (pH = 7.4): 0.45582023
• Log P: 1.5228181
• 摩尔折射率: 108.1561 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