3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 568788
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc2n(c(=O)c1)cccc2C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cc(=O)n3c(n1)c(C)ccc3)CCNCC2
• InChI: InChI=1S/C17H19N5O3/c1-11-3-2-8-21-13(23)9-12(19-14(11)21)10-22-15(24)17(20-16(22)25)4-6-18-7-5-17/h2-3,8-9,18H,4-7,10H2,1H3,(H,20,25)
• InChIKey: LSKXGFKAVWSRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.4371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.966615
• LogD (pH = 7.4): -3.2692235
• Log P: -0.9531076
• 摩尔折射率: 92.5267 cm^3
• 极化性: 34.337723 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 0.54
• LOG S: -2.15
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 2