(3aS,6aS)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 534641
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: [C@@]12([C@H](C(=O)N(C1)CCOc1c(cc(cc1)C)OC)CNC2)C(=O)O
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@@]2([C@H](C1=O)CNC2)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-11-3-4-13(14(7-11)23-2)24-6-5-19-10-17(16(21)22)9-18-8-12(17)15(19)20/h3-4,7,12,18H,5-6,8-10H2,1-2H3,(H,21,22)/t12-,17-/m0/s1
• InChIKey: JTRGMFWWSBIEBH-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7716515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0679047
• LogD (pH = 7.4): -2.0675335
• Log P: -2.0673673
• 摩尔折射率: 86.0928 cm^3
• 极化性: 33.715996 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.92
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6