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

• ChemBase编号: 393045
• 分子式: C16H27N3O4S2
• 平均质量: 389.53328
• 单一同位素质量: 389.14429836
• SMILES: S(=O)(=O)(N1C[C@@H](NS(=O)(=O)N(C)C)[C@@H](C1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C16H27N3O4S2/c1-13(2)15-10-19(11-16(15)17-25(22,23)18(3)4)24(20,21)12-14-8-6-5-7-9-14/h5-9,13,15-17H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: MBDFFLHPYJYTPF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.445525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45607165
• LogD (pH = 7.4): 0.45573115
• Log P: 0.4560775
• 摩尔折射率: 98.292 cm^3
• 极化性: 40.201843 Å^3
• 极化表面积: 86.79 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: 1.69
• LOG S: -3.48
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4