(3aR,6aR)-2-[2-(2-methoxyphenyl)acetyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 467408
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1c(OC)cccc1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-18-8-13-9-19(11-17(13,10-18)16(21)22)15(20)7-12-5-3-4-6-14(12)23-2/h3-6,13H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: JRBFXHDHXCQALI-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[2-(2-methoxyphenyl)acetyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[2-(2-methoxyphenyl)acetyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(2-methoxyphenyl)acetyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0448902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3811007
• LogD (pH = 7.4): -2.383548
• Log P: -2.3803406
• 摩尔折射率: 85.114 cm^3
• 极化性: 33.076813 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.23
• LOG S: -2.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4