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

• ChemBase编号: 616674
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)c([nH]cc1)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]c1C)nc[nH]2
• InChI: InChI=1S/C20H29N5O/c1-3-4-10-25-11-6-17-18(23-14-22-17)20(25)7-12-24(13-8-20)19(26)16-5-9-21-15(16)2/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: LJBDQXHCGJJYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-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: 12.951709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8743301
• LogD (pH = 7.4): 0.69137806
• Log P: 1.548199
• 摩尔折射率: 104.5455 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4