1-methyl-8-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 563288
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n12c(nc(cc1=O)CN1CCC3(C(CC(=O)N3C)C(=O)O)CC1)c(ccc2)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cc(=O)n2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H24N4O4/c1-13-4-3-7-24-17(26)10-14(21-18(13)24)12-23-8-5-20(6-9-23)15(19(27)28)11-16(25)22(20)2/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3,(H,27,28)
• InChIKey: QQFDVOOCNXFKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8666823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.104854
• LogD (pH = 7.4): -3.2852259
• Log P: -3.1061504
• 摩尔折射率: 104.9689 cm^3
• 极化性: 39.16246 Å^3
• 极化表面积: 93.52 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.88
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3