1-{7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 569871
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1([nH]nc(c1)CN1CC2(CN(C(=O)CC)CC2)CCC1)C(C)(C)C
• Canonical SMILES: CCC(=O)N1CCC2(C1)CCCN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H32N4O/c1-5-17(24)23-10-8-19(14-23)7-6-9-22(13-19)12-15-11-16(21-20-15)18(2,3)4/h11H,5-10,12-14H2,1-4H3,(H,20,21)
• InChIKey: QJSODROHYIGRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC传统名: 1-{7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• 别名: 7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-propionyl-2,7-diazaspiro[4.5]decane

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): 0.5048696
• LogD (pH = 7.4): 2.0142796
• Log P: 2.2405684
• 摩尔折射率: 97.989 cm^3
• 极化性: 37.794983 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: 2.23
• LOG S: -3.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4