7-[(3-methylphenyl)methyl]-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 625715
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)20-13-21(25-24-20)22(28)27-11-9-23(16-27)8-5-10-26(15-23)14-19-7-4-6-18(3)12-19/h4,6-7,12-13,17H,5,8-11,14-16H2,1-3H3,(H,24,25)
• InChIKey: RQQVANMFFQONAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 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
• Acid pKa: 9.803189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44006062
• LogD (pH = 7.4): 2.017226
• Log P: 3.2655416
• 摩尔折射率: 114.723 cm^3
• 极化性: 43.42305 Å^3

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.8