N-benzyl-N,3-dimethyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-sulfonamide

• ChemBase编号: 652190
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCC2(OC(=O)N(C2)C)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H25N3O4S/c1-18-14-17(24-16(18)21)9-6-11-20(12-10-17)25(22,23)19(2)13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3
• InChIKey: GKVHYJHJQDRDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,3-dimethyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-sulfonamide
• IUPAC传统名: N-benzyl-N,3-dimethyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-sulfonamide
• 别名: N-benzyl-N,3-dimethyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77047074
• LogD (pH = 7.4): 0.7704715
• Log P: 0.7704715
• 摩尔折射率: 94.9521 cm^3
• 极化性: 37.903687 Å^3
• 极化表面积: 70.16 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: 0.68
• LOG S: -2.46
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2