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

• ChemBase编号: 667966
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N2O5S/c1-23(21,22)17-8-12-7-16(9-15(12,10-17)14(19)20)6-11-3-2-4-13(18)5-11/h2-5,12,18H,6-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: IPXLQPUTXLKBRW-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.888267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.13851
• LogD (pH = 7.4): -3.189953
• Log P: -3.1394544
• 摩尔折射率: 84.1234 cm^3
• 极化性: 33.487717 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -3.56
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3