2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one

• ChemBase编号: 602914
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CC1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H32N4O2/c1-15-20(17(3)26)16(2)25(22-15)12-19(27)24-10-8-21(14-24)7-4-9-23(13-21)11-18-5-6-18/h18H,4-14H2,1-3H3
• InChIKey: AWQORSJVHOBKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethanone
• 别名: 1-(1-{2-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.3198595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6690507
• LogD (pH = 7.4): -1.4505186
• Log P: 0.73643726
• 摩尔折射率: 117.5292 cm^3
• 极化性: 40.73806 Å^3
• 极化表面积: 58.44 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5