(3aR,6aS)-5-{[2-(4-methoxyphenyl)ethyl]carbamoyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 584289
• 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)NC2)CN(C1)C(=O)NCCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-25-12-4-2-11(3-5-12)6-7-18-16(24)20-8-13-14(21)19-9-17(13,10-20)15(22)23/h2-5,13H,6-10H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t13-,17+/m0/s1
• InChIKey: KXZVRWRVGLRKFQ-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9566314
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.014852
• LogD (pH = 7.4): -3.6471038
• Log P: -0.46368754
• 摩尔折射率: 88.1096 cm^3
• 极化性: 33.978645 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 0.22
• LOG S: -3.23
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5