4-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 396265
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]c(=O)[nH]c1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)[nH]1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H24N6O3/c26-16(12-2-1-3-12)25-7-4-13-15(22-11-21-13)19(25)5-8-24(9-6-19)17(27)14-10-20-18(28)23-14/h10-12H,1-9H2,(H,21,22)(H2,20,23,28)
• InChIKey: GUJQGDUMGYPPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-({5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-dihydroimidazol-2-one
• 别名: 4-{[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• LogD (pH = 5.5): -1.4296137
• LogD (pH = 7.4): -0.99457425
• Log P: -0.9749635
• 摩尔折射率: 101.3705 cm^3
• 极化性: 38.29991 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.123457
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 0.66
• LOG S: -2.57
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3