(3aR,6aR)-2-(4-hydroxybenzoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 777057
• 分子式: C15H18N2O6S
• 平均质量: 354.37822
• 单一同位素质量: 354.08855731
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)O)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H18N2O6S/c1-24(22,23)17-7-11-6-16(8-15(11,9-17)14(20)21)13(19)10-2-4-12(18)5-3-10/h2-5,11,18H,6-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: JBNBTLAWPSSLFR-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(4-hydroxybenzoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(4-hydroxybenzoyl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(4-hydroxybenzoyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.46344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0808127
• LogD (pH = 7.4): -4.4754066
• Log P: -1.0535268
• 摩尔折射率: 84.4525 cm^3
• 极化性: 33.058853 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.04
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 2