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

• ChemBase编号: 629184
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1c(=O)cccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ccccc1=O)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-2-9-25-11-6-16-19(22-15-21-16)20(25)7-12-23(13-8-20)18(27)14-24-10-4-3-5-17(24)26/h3-5,10,15H,2,6-9,11-14H2,1H3,(H,21,22)
• InChIKey: YGZGBNSXBITUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.362161
• LogD (pH = 7.4): -0.81227636
• Log P: -0.088122435
• 摩尔折射率: 105.7484 cm^3
• 极化性: 39.65131 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4