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

• ChemBase编号: 772804
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1cccnc1=O)nc[nH]2
• InChI: InChI=1S/C19H24N6O3/c1-2-15(26)25-9-4-14-17(22-13-21-14)19(25)5-10-23(11-6-19)16(27)12-24-8-3-7-20-18(24)28/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,21,22)
• InChIKey: LFJQGYZWBZULKZ-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-dihydropyrimidin-2-one
• 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)pyrimidin-2-one
• 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]pyrimidin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.6
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.83

JChem

• 摩尔折射率: 102.4074 cm^3
• 极化性: 38.60556 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.157846
• LogD (pH = 7.4): -1.7153853
• Log P: -1.7032909