N-[(3S,4R)-4-(4-methylphenyl)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 752066
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c1-12-5-7-14(8-6-12)15-10-20(11-16(15)19-13(2)21)17(22)4-3-9-25(18,23)24/h5-8,15-16H,3-4,9-11H2,1-2H3,(H,19,21)(H2,18,23,24)/t15-,16+/m0/s1
• InChIKey: ODJPHEOGNGSRDJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.700856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64238036
• LogD (pH = 7.4): -0.6423992
• Log P: -0.64237994
• 摩尔折射率: 94.8581 cm^3
• 极化性: 37.55837 Å^3
• 极化表面积: 109.57 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: 2
• Log P: 0.29
• LOG S: -3.44
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 6