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

• ChemBase编号: 769474
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(CN(CC3CCC3)CCC2)CC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C22H32N4O/c23-20(27)18-12-17-6-2-7-19(17)24-21(18)26-11-9-22(15-26)8-3-10-25(14-22)13-16-4-1-5-16/h12,16H,1-11,13-15H2,(H2,23,27)
• InChIKey: OKDQUWMXSBMZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[7-(cyclobutylmethyl)-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: 14.060939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92578053
• LogD (pH = 7.4): 0.56732506
• Log P: 2.963245
• 摩尔折射率: 109.5036 cm^3
• 极化性: 41.32385 Å^3
• 极化表面积: 62.46 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: 3.26
• LOG S: -4.67
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4