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

• ChemBase编号: 447342
• 分子式: C14H25N3O2S2
• 平均质量: 331.4972
• 单一同位素质量: 331.13881906
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cscc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cscc1)C
• InChI: InChI=1S/C14H25N3O2S2/c1-11(2)13-8-17(7-12-5-6-20-10-12)9-14(13)15-21(18,19)16(3)4/h5-6,10-11,13-15H,7-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: JDZVBLJSSAAGKU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.708445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0577613
• LogD (pH = 7.4): 0.6990632
• Log P: 1.3623971
• 摩尔折射率: 87.4018 cm^3
• 极化性: 35.042873 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: 1.57
• LOG S: -1.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4