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

• ChemBase编号: 486952
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1([nH]nc(c1)CN1CC2(CN(C(=O)CC2)CCCO)CCC1)C(C)(C)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2n[nH]c(c2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C20H34N4O2/c1-19(2,3)17-12-16(21-22-17)13-23-9-4-7-20(14-23)8-6-18(26)24(15-20)10-5-11-25/h12,25H,4-11,13-15H2,1-3H3,(H,21,22)
• InChIKey: SNEOFERNPADTCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6484097
• LogD (pH = 7.4): 0.9098376
• Log P: 1.1756644
• 摩尔折射率: 104.4751 cm^3
• 极化性: 40.25883 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6