9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 656462
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1([nH]nc(c1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1)C(C)(C)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2n[nH]c(c2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C21H36N4O2/c1-20(2,3)18-14-17(22-23-18)15-24-11-8-21(9-12-24)7-6-19(26)25(16-21)10-5-13-27-4/h14H,5-13,15-16H2,1-4H3,(H,22,23)
• InChIKey: IVGTUVMMHVPPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.915063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27137583
• LogD (pH = 7.4): 1.3409655
• Log P: 1.6628834
• 摩尔折射率: 109.3803 cm^3
• 极化性: 42.171505 Å^3
• 极化表面积: 61.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 61.46 Å^2