{[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 593245
• 分子式: C13H25N5O2S
• 平均质量: 315.4349
• 单一同位素质量: 315.17289607
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc[nH]c1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H25N5O2S/c1-10(2)12-7-18(6-11-5-14-9-15-11)8-13(12)16-21(19,20)17(3)4/h5,9-10,12-13,16H,6-8H2,1-4H3,(H,14,15)/t12-,13+/m0/s1
• InChIKey: RWHALEWJGOSDBU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.699857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7298391
• LogD (pH = 7.4): -0.5777155
• Log P: -0.45504302
• 摩尔折射率: 82.7286 cm^3
• 极化性: 33.214737 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.48
• LOG S: -1.39
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4