7-(cyclobutylmethyl)-2-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 466274
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1[nH]nc(c1)C1CC1)CC1CCC1
• InChI: InChI=1S/C20H28N4O2/c25-18(17-11-16(21-22-17)15-5-6-15)24-10-8-20(13-24)7-2-9-23(19(20)26)12-14-3-1-4-14/h11,14-15H,1-10,12-13H2,(H,21,22)
• InChIKey: HHBNSYBOJJAECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.686589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5835263
• LogD (pH = 7.4): 1.5814594
• Log P: 1.5836447
• 摩尔折射率: 99.6413 cm^3
• 极化性: 37.67913 Å^3
• 极化表面积: 69.3 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: 0.92
• LOG S: -2.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4