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

• ChemBase编号: 822834
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCCS(=O)(=O)N(C)C)CC1CC1
• InChI: InChI=1S/C17H31N3O3S/c1-18(2)24(22,23)12-4-9-19-11-8-17(14-19)7-3-10-20(16(17)21)13-15-5-6-15/h15H,3-14H2,1-2H3
• InChIKey: ZGDZTLJUWDDUBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.429218
• LogD (pH = 7.4): -1.9642243
• Log P: -0.12461759
• 摩尔折射率: 95.4235 cm^3
• 极化性: 37.92714 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.02
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6