4-{[(2S,4S)-4-amino-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl}benzoic acid

• ChemBase编号: 855723
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)C(=O)O)N)C
• InChI: InChI=1S/C15H21N3O5S/c1-9(2)17-14(19)13-7-11(16)8-18(13)24(22,23)12-5-3-10(4-6-12)15(20)21/h3-6,9,11,13H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1
• InChIKey: KOZTWRYOYODMOP-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,4S)-4-amino-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl}benzoic acid
• IUPAC传统名: 4-[(2S,4S)-4-amino-2-(isopropylcarbamoyl)pyrrolidin-1-ylsulfonyl]benzoic acid
• 别名: 4-({(2S,4S)-4-amino-2-[(isopropylamino)carbonyl]pyrrolidin-1-yl}sulfonyl)benzoic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.5318239
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.55085
• LogD (pH = 7.4): -2.5546312
• Log P: -2.5484293
• 摩尔折射率: 87.4981 cm^3
• 极化性: 34.77254 Å^3
• 极化表面积: 129.8 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: 6
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.33
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 4