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

• ChemBase编号: 404267
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O/c1-19(2,3)17-12-15(21-22-17)13-23-10-8-20(9-11-23)7-6-18(25)24(14-20)16-4-5-16/h12,16H,4-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: STNOZNZZMZEWHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18120463
• LogD (pH = 7.4): 1.7935458
• Log P: 2.1154637
• 摩尔折射率: 100.6826 cm^3
• 极化性: 38.90782 Å^3
• 极化表面积: 52.23 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: 2.11
• LOG S: -3.51
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4