2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 839032
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nc2CCCc2cc1C(=O)N)CC1CCC1
• InChI: InChI=1S/C22H30N4O2/c23-19(27)17-12-16-6-2-7-18(16)24-20(17)26-11-9-22(14-26)8-3-10-25(21(22)28)13-15-4-1-5-15/h12,15H,1-11,13-14H2,(H2,23,27)
• InChIKey: WNQJSMHJXGKMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7608535
• LogD (pH = 7.4): 2.350498
• Log P: 2.3673716
• 摩尔折射率: 109.3349 cm^3
• 极化性: 41.020206 Å^3
• 极化表面积: 79.53 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: 2.41
• LOG S: -4.05
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4