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

• ChemBase编号: 618089
• 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(CCC3)CCC)CC1)cccc2C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)cccc2C
• InChI: InChI=1S/C21H28N4O2/c1-3-10-24-11-5-8-21(20(24)27)9-12-23(15-21)14-17-13-19(26)25-16(2)6-4-7-18(25)22-17/h4,6-7,13H,3,5,8-12,14-15H2,1-2H3
• InChIKey: DYRFFQWANVQKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 6-methyl-2-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)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): -1.4560307
• LogD (pH = 7.4): 0.29175314
• Log P: 1.4352877
• 摩尔折射率: 109.7233 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4