7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 584820
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-13-16(14(2)20-19-13)26(24,25)22-10-8-18(12-22)7-4-9-21(17(18)23)11-15-5-3-6-15/h15H,3-12H2,1-2H3,(H,19,20)
• InChIKey: DRFHRTXJYYXYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.983962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83861536
• LogD (pH = 7.4): 0.8386864
• Log P: 0.8387992
• 摩尔折射率: 100.5938 cm^3
• 极化性: 38.9686 Å^3
• 极化表面积: 86.37 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: 2.51
• LOG S: -4.12
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3