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

• ChemBase编号: 747196
• 分子式: C16H25ClFN3O2S
• 平均质量: 377.9050032
• 单一同位素质量: 377.13400396
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c(cc1)F)Cl)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C16H25ClFN3O2S/c1-11(2)13-9-21(8-12-5-6-15(18)14(17)7-12)10-16(13)19-24(22,23)20(3)4/h5-7,11,13,16,19H,8-10H2,1-4H3/t13-,16+/m0/s1
• InChIKey: MMDCSIUYVIRXPJ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.703302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7976583
• LogD (pH = 7.4): 2.1760402
• Log P: 2.3287017
• 摩尔折射率: 95.3172 cm^3
• 极化性: 37.983166 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4