{[(3S,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 478404
• 分子式: C17H28FN3O3S
• 平均质量: 373.4859232
• 单一同位素质量: 373.18354099
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(ccc(c1)OC)F)C(C)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)F
• InChI: InChI=1S/C17H28FN3O3S/c1-12(2)15-10-21(11-17(15)19-25(22,23)20(3)4)9-13-8-14(24-5)6-7-16(13)18/h6-8,12,15,17,19H,9-11H2,1-5H3/t15-,17+/m0/s1
• InChIKey: UXMMPDPLPLCBGD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3S,4R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-1-(2-fluoro-5-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.703685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15623786
• LogD (pH = 7.4): 1.3451811
• Log P: 1.5669857
• 摩尔折射率: 96.9756 cm^3
• 极化性: 38.58642 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5