{[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 692423
• 分子式: C14H26N6O2S
• 平均质量: 342.46024
• 单一同位素质量: 342.1837951
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(Cc2ncnn2CC)C1)N(C)C
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)NS(=O)(=O)N(C)C)C1CC1
• InChI: InChI=1S/C14H26N6O2S/c1-4-20-14(15-10-16-20)9-19-7-12(11-5-6-11)13(8-19)17-23(21,22)18(2)3/h10-13,17H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: FZHFGPLHSVSXDD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3R*,4S*)-4-cyclopropyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.697566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4068298
• LogD (pH = 7.4): -0.73192084
• Log P: -0.71045595
• 摩尔折射率: 100.6469 cm^3
• 极化性: 35.22766 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.09
• LOG S: -1.92
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5