5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 832691
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc(C(=O)NC)cc1)C(C)C)N(C)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H28N4O4S/c1-11(2)13-9-20(10-14(13)18-25(22,23)19(4)5)8-12-6-7-15(24-12)16(21)17-3/h6-7,11,13-14,18H,8-10H2,1-5H3,(H,17,21)/t13-,14+/m0/s1
• InChIKey: AIRFXPJWJIPVAU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-[((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-1-pyrrolidinyl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 10.702588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0428872
• LogD (pH = 7.4): -0.5677049
• Log P: -0.36348078
• 摩尔折射率: 96.5395 cm^3
• 极化性: 37.98859 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.05
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 5