7-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 837899
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(c1c(n(nc1C)c1ccccc1)C)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1CCCC2(C1)CCOC2)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-15-18(16(2)22(20-15)17-7-4-3-5-8-17)26(23,24)21-11-6-9-19(13-21)10-12-25-14-19/h3-5,7-8H,6,9-14H2,1-2H3
• InChIKey: STIUIFVDIXNQHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.925488
• LogD (pH = 7.4): 1.9255403
• Log P: 1.925541
• 摩尔折射率: 101.9182 cm^3
• 极化性: 40.185253 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.78
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2