2-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}benzoic acid

• ChemBase编号: 837232
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1c(C(=O)O)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H18N2O4S/c15-12-8-16(7-11(12)9-5-6-9)21(19,20)13-4-2-1-3-10(13)14(17)18/h1-4,9,11-12H,5-8,15H2,(H,17,18)/t11-,12+/m1/s1
• InChIKey: XFDWVSVNEOGFAV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}benzoic acid
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-ylsulfonyl]benzoic acid
• 别名: 2-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.1607783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.680184
• LogD (pH = 7.4): -1.6842345
• Log P: -1.680188
• 摩尔折射率: 77.5457 cm^3
• 极化性: 30.950172 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: 1.32
• LOG S: -2.59
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3