(2R)-1-(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]carbamoyl}benzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 532361
• 分子式: C17H25N3O6S
• 平均质量: 399.4619
• 单一同位素质量: 399.14640654
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)N)CCC1)c1cc(C(=O)NCC(CO)(CO)C)ccc1
• Canonical SMILES: OCC(CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@@H]1C(=O)N)(CO)C
• InChI: InChI=1S/C17H25N3O6S/c1-17(10-21,11-22)9-19-16(24)12-4-2-5-13(8-12)27(25,26)20-7-3-6-14(20)15(18)23/h2,4-5,8,14,21-22H,3,6-7,9-11H2,1H3,(H2,18,23)(H,19,24)/t14-/m1/s1
• InChIKey: DRJJEOWCYYENIO-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]carbamoyl}benzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(3-{[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]carbamoyl}benzenesulfonyl)pyrrolidine-2-carboxamide
• 别名: 1-{[3-({[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino}carbonyl)phenyl]sulfonyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.874188
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.549499
• LogD (pH = 7.4): -1.5494989
• Log P: -1.5494988
• 摩尔折射率: 98.8692 cm^3
• 极化性: 38.71984 Å^3
• 极化表面积: 150.03 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: 6
• 质子供体: 4
• Log P: -1.43
• LOG S: -2.64
• 极化表面积: 150.03 Å^2
• 可自由旋转的化学键: 7