(3aR,6aR)-2-(cyclobutylmethyl)-5-[5-(hydroxymethyl)furan-2-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 553957
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@]12([C@@H](CN(C(=O)c3oc(cc3)CO)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c21-9-14-4-5-15(25-14)16(22)20-8-13-7-19(6-12-2-1-3-12)10-18(13,11-20)17(23)24/h4-5,12-13,21H,1-3,6-11H2,(H,23,24)/t13-,18-/m1/s1
• InChIKey: MZQZESXUWZHKJW-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.423393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7675629
• LogD (pH = 7.4): -2.765141
• Log P: -2.7648642
• 摩尔折射率: 90.2267 cm^3
• 极化性: 34.540512 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.22
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5