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

• ChemBase编号: 510973
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(cc1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-14-3-5-15(6-4-14)9-20-11-16-10-19(7-8-23-2)12-18(16,13-20)17(21)22/h3-6,16H,7-13H2,1-2H3,(H,21,22)/t16-,18-/m1/s1
• InChIKey: QRZZEUCSVJKYEX-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7595563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3314686
• LogD (pH = 7.4): -1.6100776
• Log P: -1.13359
• 摩尔折射率: 90.355 cm^3
• 极化性: 35.145184 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6