(3aR,6aR)-2-cyclopentyl-5-[(4-hydroxy-3-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 365606
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc(c(cc1)O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H28N2O3/c1-14-8-15(6-7-18(14)23)9-21-10-16-11-22(17-4-2-3-5-17)13-20(16,12-21)19(24)25/h6-8,16-17,23H,2-5,9-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: SMNYHEHAXRLZPF-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.728902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2463388
• LogD (pH = 7.4): -0.52323306
• Log P: -0.077772036
• 摩尔折射率: 97.7056 cm^3
• 极化性: 38.012135 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.58
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4