(3aS,6aS)-2-(3-ethoxypropanoyl)-5-[(3-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 727560
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOCC)CN(C2)Cc1cc(ccc1)C)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-3-26-8-7-18(23)22-12-17-11-21(13-20(17,14-22)19(24)25)10-16-6-4-5-15(2)9-16/h4-6,9,17H,3,7-8,10-14H2,1-2H3,(H,24,25)/t17-,20-/m0/s1
• InChIKey: ATCDJDPIFKSLBY-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(3-ethoxypropanoyl)-5-[(3-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(3-ethoxypropanoyl)-5-[(3-methylphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-ethoxypropanoyl)-5-(3-methylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Log P: -1.3996651
• 摩尔折射率: 99.4841 cm^3
• 极化性: 38.52502 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.4032912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4015604
• LogD (pH = 7.4): -1.4011406

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1