(3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-phenylethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 627609
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)NCCc2ccccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C18H30N4O3S/c1-14(2)16-12-22(13-17(16)20-26(24,25)21(3)4)18(23)19-11-10-15-8-6-5-7-9-15/h5-9,14,16-17,20H,10-13H2,1-4H3,(H,19,23)/t16-,17+/m0/s1
• InChIKey: CQIISUOBEOZBGN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(2-phenylethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-N-(2-phenylethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.64054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9876368
• LogD (pH = 7.4): 0.9874201
• Log P: 0.98764116
• 摩尔折射率: 102.8956 cm^3
• 极化性: 40.893585 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5