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

• ChemBase编号: 716560
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(OCCO)ccc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O6S/c1-26(23,24)19-10-14-9-18(11-17(14,12-19)16(21)22)8-13-3-2-4-15(7-13)25-6-5-20/h2-4,7,14,20H,5-6,8-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: XAKGIWMURPKCEE-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.879353 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.8099806
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6844025
• LogD (pH = 7.4): -3.7105167
• Log P: -3.6846712
• 摩尔折射率: 94.898 cm^3

Provided by Chembridge

• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 0.13
• LOG S: -5.49