2-methyl-8-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 451702
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O4S/c1-19-11-16(10-14(19)21)5-8-20(9-6-16)25(22,23)15-3-2-13(24-15)12-4-7-17-18-12/h2-4,7H,5-6,8-11H2,1H3,(H,17,18)
• InChIKey: GBCWTYMMZCLUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.109457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51249444
• LogD (pH = 7.4): -0.5132752
• Log P: -0.5124485
• 摩尔折射率: 90.9157 cm^3
• 极化性: 36.625206 Å^3
• 极化表面积: 99.51 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 2