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

• ChemBase编号: 781259
• 分子式: C16H26ClN3O2S
• 平均质量: 359.91454
• 单一同位素质量: 359.14342577
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(Cl)cccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H26ClN3O2S/c1-12(2)14-10-20(9-13-7-5-6-8-15(13)17)11-16(14)18-23(21,22)19(3)4/h5-8,12,14,16,18H,9-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: SNJUBYNMJRZVTL-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1859999
• 摩尔折射率: 95.1008 cm^3
• 极化性: 38.251415 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.704639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19928533
• LogD (pH = 7.4): 1.8337383

Provided by Chembridge

• Log P: 2.49
• LOG S: -2.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1