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

• ChemBase编号: 656284
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1c([nH]cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]c1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c1-14-16(5-9-22-14)20(28)25-11-7-21(8-12-25)18-17(23-13-24-18)6-10-26(21)19(27)15-3-2-4-15/h5,9,13,15,22H,2-4,6-8,10-12H2,1H3,(H,23,24)
• InChIKey: JBXZFKBWRGOMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-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-cyclobutanecarbonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-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: 12.349048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22100514
• LogD (pH = 7.4): 0.663465
• Log P: 0.67555934
• 摩尔折射率: 106.9433 cm^3
• 极化性: 40.18445 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: 0.08
• LOG S: -3.36
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2