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

• ChemBase编号: 553859
• 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)Cc1c(O)cccc1OC)C(=O)O
• Canonical SMILES: COc1cccc(c1CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)O
• InChI: InChI=1S/C20H28N2O4/c1-26-18-8-4-7-17(23)16(18)11-21-9-14-10-22(15-5-2-3-6-15)13-20(14,12-21)19(24)25/h4,7-8,14-15,23H,2-3,5-6,9-13H2,1H3,(H,24,25)/t14-,20-/m1/s1
• InChIKey: DUDQNJPCBHCKKH-JLTOFOAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5405064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.106396
• LogD (pH = 7.4): -1.3895191
• Log P: -1.0840161
• 摩尔折射率: 99.1276 cm^3
• 极化性: 38.774624 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: 1.22
• LOG S: -4.36
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5