(3aS,6aS)-2-ethyl-5-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 520632
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)Cc1ccc(cc1)CO)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-2-19-10-18(17(24)25)11-20(8-14(18)16(19)23)15(22)7-12-3-5-13(9-21)6-4-12/h3-6,14,21H,2,7-11H2,1H3,(H,24,25)/t14-,18+/m0/s1
• InChIKey: FWNKXCIQOYRPQB-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-{[4-(hydroxymethyl)phenyl]acetyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1326094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9444679
• LogD (pH = 7.4): -3.6399655
• Log P: -0.56180704
• 摩尔折射率: 89.8885 cm^3
• 极化性: 34.588306 Å^3
• 极化表面积: 98.15 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: 2
• Log P: 0.16
• LOG S: -3.17
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5