8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 509320
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n[nH]c(c1)C(C)(C)C)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H34N4O/c1-20(2,3)18-11-17(22-23-18)13-24-10-4-8-21(14-24)9-7-19(26)25(15-21)12-16-5-6-16/h11,16H,4-10,12-15H2,1-3H3,(H,22,23)
• InChIKey: RVHIAUZNBRGRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.915059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76230973
• LogD (pH = 7.4): 2.320557
• Log P: 2.5863838
• 摩尔折射率: 105.2594 cm^3
• 极化性: 40.749844 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5