2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 398006
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CCn1cc(c(n1)C)S(=O)(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C15H24N4O4S/c1-3-18-9-13(11(2)17-18)24(22,23)19-10-15(4-6-16-7-5-15)8-12(19)14(20)21/h9,12,16H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: YPWIVDYEMQWYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0540433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8313518
• LogD (pH = 7.4): -2.830996
• Log P: -2.830457
• 摩尔折射率: 99.7236 cm^3
• 极化性: 35.054646 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -4.24
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3