3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 515193
• 分子式: C15H29N3O4S
• 平均质量: 347.47346
• 单一同位素质量: 347.18787742
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H29N3O4S/c1-16(2)23(21,22)12-4-7-17-9-6-15(13-17)5-3-8-18(10-11-19)14(15)20/h19H,3-13H2,1-2H3
• InChIKey: JCDVQEYHWAKVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8998966
• LogD (pH = 7.4): -3.4349031
• Log P: -1.5952969
• 摩尔折射率: 89.7738 cm^3
• 极化性: 35.631744 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.96
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6