2-chloro-4-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 550132
• 分子式: C16H26ClN3O3S
• 平均质量: 375.91394
• 单一同位素质量: 375.13834039
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c(cc1)O)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)O)C
• InChI: InChI=1S/C16H26ClN3O3S/c1-11(2)13-9-20(8-12-5-6-16(21)14(17)7-12)10-15(13)18-24(22,23)19(3)4/h5-7,11,13,15,18,21H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: LNTQLBBTYNYZMU-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.025918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09216672
• LogD (pH = 7.4): 1.5175161
• Log P: 1.4668609
• 摩尔折射率: 97.0817 cm^3
• 极化性: 38.89613 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.71
• LOG S: -1.81
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4