(3aR,6aR)-2-(3-acetylbenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 480731
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(C(=O)C)ccc1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O5/c1-14(24)15-3-2-4-16(9-15)19(25)23-11-17-10-22(18-5-7-28-8-6-18)12-21(17,13-23)20(26)27/h2-4,9,17-18H,5-8,10-13H2,1H3,(H,26,27)/t17-,21-/m1/s1
• InChIKey: ZYDJGGDZXFVJAJ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-acetylbenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-acetylbenzoyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-acetylbenzoyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.902579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6848025
• LogD (pH = 7.4): -2.6842816
• Log P: -2.684069
• 摩尔折射率: 103.4777 cm^3
• 极化性: 39.588963 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4