dimethyl({[(3S,4R)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 547549
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@H](NS(=O)(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C16H25N7O2S/c1-12(2)14-10-22(11-15(14)18-26(24,25)21(3)4)16-17-19-20-23(16)13-8-6-5-7-9-13/h5-9,12,14-15,18H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: UQRCPNKDLODISR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(1-phenyl-1H-tetrazol-5-yl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.597006
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4702718
• LogD (pH = 7.4): 1.4700321
• Log P: 1.4702766
• 摩尔折射率: 102.5901 cm^3
• 极化性: 39.50126 Å^3
• 极化表面积: 96.25 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: 1.04
• LOG S: -2.85
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4