5-cyclopropanecarbonyl-1'-(1-ethylpyrrolidine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 713182
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1N(CCC1)CC)CC2
• Canonical SMILES: CCN1CCCC1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N5O2/c1-2-24-10-3-4-17(24)20(28)25-12-8-21(9-13-25)18-16(22-14-23-18)7-11-26(21)19(27)15-5-6-15/h14-15,17H,2-13H2,1H3,(H,22,23)
• InChIKey: DPQVPEKSSRVKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1-ethylpyrrolidine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1-ethylpyrrolidine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(1-ethylprolyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2642543
• LogD (pH = 7.4): -1.0546545
• Log P: -0.036569014
• 摩尔折射率: 107.2272 cm^3
• 极化性: 41.330124 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.4
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3