N-[(3S,4R)-1-(dimethylsulfamoyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 591672
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)N(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H21N3O4S/c1-9-5-6-13(20-9)11-7-16(21(18,19)15(3)4)8-12(11)14-10(2)17/h5-6,11-12H,7-8H2,1-4H3,(H,14,17)/t11-,12-/m1/s1
• InChIKey: FGIFFMTVWMMHPS-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(dimethylsulfamoyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(dimethylsulfamoyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(dimethylamino)sulfonyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.904744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1484292
• LogD (pH = 7.4): -1.1484278
• Log P: -1.1484278
• 摩尔折射率: 78.2338 cm^3
• 极化性: 31.101536 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.18
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2