(3aR,6aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 501108
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c2c(o1)ccc(c2)C)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C19H24N2O5S/c1-12-4-5-16-15(6-12)13(2)17(26-16)9-20-7-14-8-21(27(3,24)25)11-19(14,10-20)18(22)23/h4-6,14H,7-11H2,1-3H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: RLBFINWMRBWSIE-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5283198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7329038
• LogD (pH = 7.4): -1.7361681
• Log P: -1.7304866
• 摩尔折射率: 100.9435 cm^3
• 极化性: 40.719463 Å^3
• 极化表面积: 91.06 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: 1
• Log P: 2.56
• LOG S: -6.32
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3