(3aR,6aR)-2-(2-methoxyethyl)-5-(1-phenylcyclopropanecarbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 856953
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@]12([C@@H](CN(C(=O)C3(CC3)c3ccccc3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1(CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-26-10-9-21-11-16-12-22(14-20(16,13-21)18(24)25)17(23)19(7-8-19)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: HTPFOQYWXGGPBY-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3772368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6358819
• LogD (pH = 7.4): -1.6375539
• Log P: -1.6341535
• 摩尔折射率: 96.9676 cm^3
• 极化性: 37.878994 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.95
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6