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

• ChemBase编号: 840806
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc(no1)c1occc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C16H25N5O4S/c1-11(2)12-8-21(9-13(12)19-26(22,23)20(3)4)10-15-17-16(18-25-15)14-6-5-7-24-14/h5-7,11-13,19H,8-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: ANLMJGDSZKWYCE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.701755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.058789194
• LogD (pH = 7.4): 1.0634102
• Log P: 1.137924
• 摩尔折射率: 108.0411 cm^3
• 极化性: 38.7186 Å^3
• 极化表面积: 104.71 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.33
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5