1,9-dimethyl-4-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 674092
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nc(cc1=O)CN1CC3(N(CC1)C)CCN(C(=O)CC3)C)cccc2
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-22-10-8-20(7-6-18(22)26)15-24(12-11-23(20)2)14-16-13-19(27)25-9-4-3-5-17(25)21-16/h3-5,9,13H,6-8,10-12,14-15H2,1-2H3
• InChIKey: FGEJJKBIQBDHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3429883
• LogD (pH = 7.4): -1.6790236
• Log P: -0.23486751
• 摩尔折射率: 107.6796 cm^3
• 极化性: 40.127407 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.22
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2