(3S,4R)-1-(2-methyl-5-sulfamoylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 386552
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C19H20N2O5S/c1-12-7-8-14(27(20,25)26)9-15(12)18(22)21-10-16(17(11-21)19(23)24)13-5-3-2-4-6-13/h2-9,16-17H,10-11H2,1H3,(H,23,24)(H2,20,25,26)/t16-,17+/m0/s1
• InChIKey: DKAYAVYGJBWZSQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methyl-5-sulfamoylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-methyl-5-sulfamoylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[5-(aminosulfonyl)-2-methylbenzoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5811348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2396525
• LogD (pH = 7.4): -1.6762421
• Log P: 1.6739167
• 摩尔折射率: 100.3224 cm^3
• 极化性: 38.84423 Å^3
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.79
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 4