2-(2-methanesulfonylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 690201
• 分子式: C12H20N2O4S
• 平均质量: 288.3632
• 单一同位素质量: 288.11437813
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CS(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CS(=O)(=O)C
• InChI: InChI=1S/C12H20N2O4S/c1-13-6-3-4-12(11(13)16)5-7-14(9-12)10(15)8-19(2,17)18/h3-9H2,1-2H3
• InChIKey: SYSGPZCDSAJCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methanesulfonylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methanesulfonylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(methylsulfonyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.54794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7744906
• LogD (pH = 7.4): -1.8039026
• Log P: -1.7741022
• 摩尔折射率: 70.5971 cm^3
• 极化性: 28.080374 Å^3
• 极化表面积: 74.76 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: -1.14
• LOG S: -2.69
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2