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

• ChemBase编号: 373985
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CC1C(=O)NC(=O)N1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CC1NC(=O)NC1=O)nc[nH]2
• InChI: InChI=1S/C17H24N6O3/c1-2-23-6-3-11-14(19-10-18-11)17(23)4-7-22(8-5-17)13(24)9-12-15(25)21-16(26)20-12/h10,12H,2-9H2,1H3,(H,18,19)(H2,20,21,25,26)
• InChIKey: LWRGCSCAYWXJPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632536
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8421516
• LogD (pH = 7.4): -2.3555093
• Log P: -1.9666177
• 摩尔折射率: 93.7732 cm^3
• 极化性: 35.902378 Å^3
• 极化表面积: 110.43 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: 3
• Log P: -1.11
• LOG S: -2.19
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 3