(3aR,6aS)-5-[2-(morpholin-4-yl)benzoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 600048
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(N4CCOCC4)cccc3)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1ccccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c22-15-13-9-21(11-18(13,10-19-15)17(24)25)16(23)12-3-1-2-4-14(12)20-5-7-26-8-6-20/h1-4,13H,5-11H2,(H,19,22)(H,24,25)/t13-,18+/m0/s1
• InChIKey: VINMONVFOSMINU-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[2-(morpholin-4-yl)benzoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[2-(morpholin-4-yl)benzoyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(2-morpholin-4-ylbenzoyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8955631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0755565
• LogD (pH = 7.4): -3.6814523
• Log P: -0.46556327
• 摩尔折射率: 92.879 cm^3
• 极化性: 34.908962 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.3
• LOG S: -1.17
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3