5-cyclobutanecarbonyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 472115
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1[nH]ccc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c26-18(14-3-1-4-14)25-10-6-15-17(23-13-22-15)20(25)7-11-24(12-8-20)19(27)16-5-2-9-21-16/h2,5,9,13-14,21H,1,3-4,6-8,10-12H2,(H,22,23)
• InChIKey: TYVXTRBARDAIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.33342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.058555014
• LogD (pH = 7.4): 0.38390467
• Log P: 0.39599913
• 摩尔折射率: 101.6711 cm^3
• 极化性: 38.424507 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.55
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2