4-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 592421
• 分子式: C15H28N4O5S
• 平均质量: 376.47162
• 单一同位素质量: 376.17804102
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCS(=O)(=O)N)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCCS(=O)(=O)N)C
• InChI: InChI=1S/C15H28N4O5S/c1-17(2)9-10-19-12-15(24-14(19)21)5-7-18(8-6-15)13(20)4-3-11-25(16,22)23/h3-12H2,1-2H3,(H2,16,22,23)
• InChIKey: BRCSMBYDTDQIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.701197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.946965
• LogD (pH = 7.4): -3.1911495
• Log P: -2.0951138
• 摩尔折射率: 92.6309 cm^3
• 极化性: 36.987762 Å^3
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.52
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 7