5-{[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-2-methylbenzoic acid

• ChemBase编号: 547845
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)C(C)C)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-9(2)13-7-17(8-14(13)16)22(20,21)11-5-4-10(3)12(6-11)15(18)19/h4-6,9,13-14H,7-8,16H2,1-3H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: HUKQUDKFCLYQMY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-2-methylbenzoic acid
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-ylsulfonyl]-2-methylbenzoic acid
• 别名: 5-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]sulfonyl}-2-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.625548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7075152
• LogD (pH = 7.4): -0.7070052
• Log P: -0.7045374
• 摩尔折射率: 84.3891 cm^3
• 极化性: 33.420464 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.88
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3