dimethyl({[(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 488318
• 分子式: C14H26N4O2S2
• 平均质量: 346.51184
• 单一同位素质量: 346.14971809
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc(sc1)C)C(C)C)N(C)C
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H26N4O2S2/c1-10(2)13-7-18(6-12-9-21-11(3)15-12)8-14(13)16-22(19,20)17(4)5/h9-10,13-14,16H,6-8H2,1-5H3/t13-,14+/m0/s1
• InChIKey: CWXQGRMEDORQRT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.702463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8111728
• LogD (pH = 7.4): 0.3599985
• Log P: 0.44528452
• 摩尔折射率: 89.4229 cm^3
• 极化性: 35.948128 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4