(3aR,6aS)-2-(cyclopropylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 574388
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)NCc1occc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)NCc1ccco1
• InChI: InChI=1S/C17H21N3O5/c21-14-13-8-20(16(24)18-6-12-2-1-5-25-12)10-17(13,15(22)23)9-19(14)7-11-3-4-11/h1-2,5,11,13H,3-4,6-10H2,(H,18,24)(H,22,23)/t13-,17+/m0/s1
• InChIKey: ONQODTOBUPYVPJ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-(cyclopropylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-(cyclopropylmethyl)-5-[(furan-2-ylmethyl)carbamoyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-(cyclopropylmethyl)-5-{[(2-furylmethyl)amino]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3163195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7394636
• LogD (pH = 7.4): -3.4812305
• Log P: -0.5301775
• 摩尔折射率: 86.121 cm^3
• 极化性: 33.17144 Å^3
• 极化表面积: 103.09 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 5