2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 852337
• 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)CC(=O)NCc1occc1)C(C)C)N(C)C
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C)NCc1ccco1
• InChI: InChI=1S/C16H28N4O4S/c1-12(2)14-9-20(10-15(14)18-25(22,23)19(3)4)11-16(21)17-8-13-6-5-7-24-13/h5-7,12,14-15,18H,8-11H2,1-4H3,(H,17,21)/t14-,15+/m0/s1
• InChIKey: NHFQMRSRVQWIIW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
• 别名: 2-((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropylpyrrolidin-1-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.700073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5338894
• LogD (pH = 7.4): -0.5188324
• Log P: -0.46308148
• 摩尔折射率: 95.4904 cm^3
• 极化性: 38.191345 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 6