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

• ChemBase编号: 573624
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)13-25-10-6-16-18(22-14-21-16)20(25)7-11-24(12-8-20)19(26)17-5-4-9-23(17)3/h4-5,9,14-15H,6-8,10-13H2,1-3H3,(H,21,22)
• InChIKey: CJURZWBQVCXGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-1H-pyrrole-2-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(1-methylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(1-methyl-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): -1.1673925
• LogD (pH = 7.4): 0.40147153
• Log P: 1.4127191
• 摩尔折射率: 104.0406 cm^3
• 极化性: 39.28655 Å^3
• 极化表面积: 57.16 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: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.34
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3