7-(2,2-dimethylpropyl)-2-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617729
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2oc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(o1)c1ccn[nH]1)CC(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-20(2,3)14-25-11-4-8-21(19(25)26)9-12-24(15-21)13-16-5-6-18(27-16)17-7-10-22-23-17/h5-7,10H,4,8-9,11-15H2,1-3H3,(H,22,23)
• InChIKey: SFMQFHNCSYCRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.284419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0191637
• LogD (pH = 7.4): 0.33501127
• Log P: 2.0427892
• 摩尔折射率: 106.3254 cm^3
• 极化性: 42.01143 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.49
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5