4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)butan-1-one

• ChemBase编号: 783353
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCC(=O)c1ccc(cc1)C)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H33N3O3S/c1-15(2)18-13-23(14-19(18)21-27(25,26)22(4)5)12-6-7-20(24)17-10-8-16(3)9-11-17/h8-11,15,18-19,21H,6-7,12-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: BOADOYKTCVJYGX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-1-(4-methylphenyl)butan-1-one
• IUPAC传统名: 4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-1-(4-methylphenyl)butan-1-one
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[4-(4-methylphenyl)-4-oxobutyl]pyrrolidin-3-yl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.710954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26479563
• LogD (pH = 7.4): 1.4879751
• Log P: 2.1287997
• 摩尔折射率: 110.0807 cm^3
• 极化性: 43.719135 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.15
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7