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

• ChemBase编号: 458206
• 分子式: C16H27N3O3S2
• 平均质量: 373.53388
• 单一同位素质量: 373.14938374
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(sc2)CC)C1)C(C)C)N(C)C
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N3O3S2/c1-6-13-7-12(10-23-13)16(20)19-8-14(11(2)3)15(9-19)17-24(21,22)18(4)5/h7,10-11,14-15,17H,6,8-9H2,1-5H3/t14-,15+/m0/s1
• InChIKey: URYPWKOUZSCKNJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8094178
• LogD (pH = 7.4): 1.809205
• Log P: 1.8094221
• 摩尔折射率: 97.3112 cm^3
• 极化性: 38.1672 Å^3
• 极化表面积: 69.72 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: 1.63
• LOG S: -3.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4