N,N-dimethyl-3-({1-oxa-8-azaspiro[4.5]decan-3-yl}sulfamoyl)benzamide

• ChemBase编号: 676701
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NC1CC2(OC1)CCNCC2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1COC2(C1)CCNCC2)C
• InChI: InChI=1S/C17H25N3O4S/c1-20(2)16(21)13-4-3-5-15(10-13)25(22,23)19-14-11-17(24-12-14)6-8-18-9-7-17/h3-5,10,14,18-19H,6-9,11-12H2,1-2H3
• InChIKey: LMSYWPUDSDRQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({1-oxa-8-azaspiro[4.5]decan-3-yl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({1-oxa-8-azaspiro[4.5]decan-3-yl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-[(1-oxa-8-azaspiro[4.5]dec-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.630425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6470265
• LogD (pH = 7.4): -2.9135396
• Log P: -1.0065231
• 摩尔折射率: 95.6405 cm^3
• 极化性: 37.65703 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.83
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3