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

• ChemBase编号: 494330
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1n(ccc1)C(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C(C)C)nc[nH]2)C
• InChI: InChI=1S/C22H33N5O/c1-16(2)14-26-11-7-18-20(24-15-23-18)22(26)8-12-25(13-9-22)21(28)19-6-5-10-27(19)17(3)4/h5-6,10,15-17H,7-9,11-14H2,1-4H3,(H,23,24)
• InChIKey: USMGFKKPHCXOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1-isopropylpyrrole-2-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39272568
• LogD (pH = 7.4): 1.1761636
• Log P: 2.1861022
• 摩尔折射率: 113.208 cm^3
• 极化性: 42.968433 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4