8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 572004
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H22N4O5S/c1-9-13(10(2)17-16-9)25(23,24)19-6-4-15(5-7-19)11(14(21)22)8-12(20)18(15)3/h11H,4-8H2,1-3H3,(H,16,17)(H,21,22)
• InChIKey: DCKMKDHRHWNFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.371109
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.710833
• LogD (pH = 7.4): -4.9750648
• Log P: -1.7862906
• 摩尔折射率: 90.031 cm^3
• 极化性: 34.834026 Å^3
• 极化表面积: 123.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 123.67 Å^2