2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 760990
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C)C
• InChI: InChI=1S/C18H32N4O2S/c1-14-16(15(2)20-19-14)25(23,24)22-10-8-18(13-22)7-6-9-21(12-18)11-17(3,4)5/h6-13H2,1-5H3,(H,19,20)
• InChIKey: QVTGQEZPFSTGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.987435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.231529
• LogD (pH = 7.4): 0.45649964
• Log P: 1.8318305
• 摩尔折射率: 102.3618 cm^3
• 极化性: 39.964035 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3