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

• ChemBase编号: 778251
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc(c(cc1)O)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1O)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-26-18-8-14(6-7-17(18)23)9-21-10-15-11-22(16-4-2-3-5-16)13-20(15,12-21)19(24)25/h6-8,15-16,23H,2-5,9-13H2,1H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: FPLNBTVTXLNYLA-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3719893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.499745
• LogD (pH = 7.4): -0.9377865
• Log P: -0.72696644
• 摩尔折射率: 99.1276 cm^3
• 极化性: 38.77564 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.77
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5