1-(2-oxo-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 853668
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cn1c(=O)[nH]c(=O)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ccc(=O)[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C19H24N6O4/c1-2-15(27)25-8-3-13-17(21-12-20-13)19(25)5-9-23(10-6-19)16(28)11-24-7-4-14(26)22-18(24)29/h4,7,12H,2-3,5-6,8-11H2,1H3,(H,20,21)(H,22,26,29)
• InChIKey: AOOOVEJNAFUQLI-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)-1,2,3,4-tetrahydropyrimidine-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)-3H-pyrimidine-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]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.745806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3667548
• LogD (pH = 7.4): -1.9261973
• Log P: -1.9121755
• 摩尔折射率: 103.2979 cm^3
• 极化性: 39.14052 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: -1.13
• LOG S: -2.46
• 极化表面积: 124.16 Å^2
• 可自由旋转的化学键: 3