1'-(2-methyl-1H-pyrrole-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 785980
• 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)c1c([nH]cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]c1C)nc[nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)12-25-9-5-17-18(23-13-22-17)20(25)6-10-24(11-7-20)19(26)16-4-8-21-15(16)3/h4,8,13-14,21H,5-7,9-12H2,1-3H3,(H,22,23)
• InChIKey: KQXNIUUFTDIZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methyl-1H-pyrrole-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-methyl-1H-pyrrole-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.951708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0713671
• LogD (pH = 7.4): 0.49786147
• Log P: 1.4686033
• 摩尔折射率: 104.4161 cm^3
• 极化性: 39.28984 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3