1-(2-oxo-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 738588
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CN1C(=O)NC(=O)C1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CC(=O)NC1=O)nc[nH]2
• InChI: InChI=1S/C18H24N6O4/c1-2-14(26)24-6-3-12-16(20-11-19-12)18(24)4-7-22(8-5-18)15(27)10-23-9-13(25)21-17(23)28/h11H,2-10H2,1H3,(H,19,20)(H,21,25,28)
• InChIKey: PCTHOAOPZDXWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1-[2-oxo-2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.6170225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9616926
• LogD (pH = 7.4): -2.521792
• Log P: -2.5071049
• 摩尔折射率: 98.3747 cm^3
• 极化性: 37.565075 Å^3
• 极化表面积: 118.71 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: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.27
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 3