2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 330319
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](c2cc(OC)ccc2)CN(C1)CC(=O)N)N(C)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)CC(=O)N
• InChI: InChI=1S/C15H24N4O4S/c1-18(2)24(21,22)17-14-9-19(10-15(16)20)8-13(14)11-5-4-6-12(7-11)23-3/h4-7,13-14,17H,8-10H2,1-3H3,(H2,16,20)/t13-,14+/m1/s1
• InChIKey: RFVAOYJYVKWAMK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: 2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
• 别名: 2-[(3R*,4S*)-3-{[(dimethylamino)sulfonyl]amino}-4-(3-methoxyphenyl)-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.499151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6683412
• LogD (pH = 7.4): -1.2368244
• Log P: -1.2269324
• 摩尔折射率: 90.9988 cm^3
• 极化性: 36.46901 Å^3
• 极化表面积: 104.97 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: -0.64
• LOG S: -2.56
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5