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

• ChemBase编号: 558115
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H22N2O5S/c1-24(22,23)18-9-13-8-17(10-16(13,11-18)15(20)21)7-6-12-2-4-14(19)5-3-12/h2-5,13,19H,6-11H2,1H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: JTRXPRMUNDYDJW-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0255775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8527012
• LogD (pH = 7.4): -2.8607826
• Log P: -2.8521347
• 摩尔折射率: 88.8784 cm^3
• 极化性: 35.244965 Å^3
• 极化表面积: 98.15 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: 2
• Log P: 0.92
• LOG S: -4.06
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4