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

• ChemBase编号: 771492
• 分子式: C15H28N4O3S
• 平均质量: 344.47282
• 单一同位素质量: 344.18821178
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(onc2C)C)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H28N4O3S/c1-10(2)13-7-19(8-14-11(3)16-22-12(14)4)9-15(13)17-23(20,21)18(5)6/h10,13,15,17H,7-9H2,1-6H3/t13-,15+/m0/s1
• InChIKey: HZBYXDGAFXCLIP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.706012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9256024
• LogD (pH = 7.4): -0.2150607
• Log P: 0.277432
• 摩尔折射率: 91.4792 cm^3
• 极化性: 35.922752 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.28
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4