4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 719938
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C1C3(OC(=O)C1)CCCC3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C1CC(=O)OC31CCCC3)nc[nH]2
• InChI: InChI=1S/C22H32N4O3/c1-2-10-26-11-5-17-19(24-15-23-17)21(26)8-12-25(13-9-21)20(28)16-14-18(27)29-22(16)6-3-4-7-22/h15-16H,2-14H2,1H3,(H,23,24)
• InChIKey: PNIOVWMKXRNYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 12.955413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2740089
• LogD (pH = 7.4): 0.27587593
• Log P: 1.0000302
• 摩尔折射率: 109.4186 cm^3
• 极化性: 42.65746 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.33
• LOG S: -3.26
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3