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

• ChemBase编号: 558190
• 分子式: C17H26F3N3O2S
• 平均质量: 393.4674496
• 单一同位素质量: 393.16978275
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(C(F)(F)F)ccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H26F3N3O2S/c1-12(2)15-10-23(11-16(15)21-26(24,25)22(3)4)9-13-6-5-7-14(8-13)17(18,19)20/h5-8,12,15-16,21H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: NDRJFPUVXDCPPI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.704079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6107384
• LogD (pH = 7.4): 2.1811101
• Log P: 2.4598036
• 摩尔折射率: 96.2697 cm^3
• 极化性: 37.44589 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5