(3aR,6aR)-2-cyclopentyl-5-(2-ethoxy-2-oxoethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 394060
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)CC(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C16H26N2O4/c1-2-22-14(19)9-17-7-12-8-18(13-5-3-4-6-13)11-16(12,10-17)15(20)21/h12-13H,2-11H2,1H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: HLVOKMHPTKKYEP-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7387812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4112718
• LogD (pH = 7.4): -1.9587274
• Log P: -1.9491196
• 摩尔折射率: 81.6732 cm^3
• 极化性: 32.380642 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.83
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6