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

• ChemBase编号: 817847
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@H](c2oc(cc2)C)[C@@H](NC(=O)C)C1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N3O4S/c1-12-6-7-16(23-12)14-10-19(11-15(14)17-13(2)20)8-5-9-24(21,22)18(3)4/h6-7,14-15H,5,8-11H2,1-4H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: QJYDTRKEJUZPDM-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0563748
• LogD (pH = 7.4): -1.3614724
• Log P: -0.90893203
• 摩尔折射率: 92.674 cm^3
• 极化性: 36.589672 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6