(3aR,6aR)-2-(ethylcarbamoyl)-5-[(5-methylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 630818
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)NCC)CN(C2)Cc1oc(cc1)C)C(=O)O
• Canonical SMILES: CCNC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-3-17-15(22)19-7-12-6-18(8-13-5-4-11(2)23-13)9-16(12,10-19)14(20)21/h4-5,12H,3,6-10H2,1-2H3,(H,17,22)(H,20,21)/t12-,16-/m1/s1
• InChIKey: DLXOMLOEBZWEPQ-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(ethylcarbamoyl)-5-[(5-methylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(ethylcarbamoyl)-5-[(5-methylfuran-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(ethylamino)carbonyl]-5-[(5-methyl-2-furyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7075057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.826503
• LogD (pH = 7.4): -2.8299835
• Log P: -2.8228228
• 摩尔折射率: 84.4041 cm^3
• 极化性: 32.216496 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 4