N,N-dimethyl-3-({2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}sulfonyl)benzamide

• ChemBase编号: 514436
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1CCC2(OC(=O)NC2)CCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)S(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-19(2)15(21)13-5-3-6-14(11-13)26(23,24)20-9-4-7-17(8-10-20)12-18-16(22)25-17/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,22)
• InChIKey: GUSVVLJPTFAQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}sulfonyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-ylsulfonyl}benzamide
• 别名: N,N-dimethyl-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.222587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24354295
• LogD (pH = 7.4): 0.24353732
• Log P: 0.24354312
• 摩尔折射率: 95.8955 cm^3
• 极化性: 37.405968 Å^3
• 极化表面积: 96.02 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: 0.49
• LOG S: -2.4
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2