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

• ChemBase编号: 644140
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C(=O)COCc1ccccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C18H29N3O4S/c1-14(2)16-10-21(11-17(16)19-26(23,24)20(3)4)18(22)13-25-12-15-8-6-5-7-9-15/h5-9,14,16-17,19H,10-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: UZUVZGCJBJEHPZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6505995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6347237
• LogD (pH = 7.4): 0.6345119
• Log P: 0.6347279
• 摩尔折射率: 101.0206 cm^3
• 极化性: 40.456207 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6