N-[2-(dimethylsulfamoyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 857085
• 分子式: C17H25N5O4S
• 平均质量: 395.4765
• 单一同位素质量: 395.16272531
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCS(=O)(=O)N(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N5O4S/c1-20(2)27(25,26)9-7-18-16(24)12-4-5-15-14(10-12)19-17(21(15)3)22-8-6-13(23)11-22/h4-5,10,13,23H,6-9,11H2,1-3H3,(H,18,24)/t13-/m0/s1
• InChIKey: QHJZVCKVQONXNQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432559
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66024584
• LogD (pH = 7.4): -0.5018303
• Log P: -0.49934298
• 摩尔折射率: 102.6162 cm^3
• 极化性: 40.358 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -3.08
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5