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

• ChemBase编号: 469615
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)CCOc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)OCCN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-26-18-7-4-8-19(11-18)27-10-9-22-12-16-13-23(17-5-2-3-6-17)15-21(16,14-22)20(24)25/h4,7-8,11,16-17H,2-3,5-6,9-10,12-15H2,1H3,(H,24,25)/t16-,21-/m1/s1
• InChIKey: CTRSDYDRYMMVTJ-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5494075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5710154
• LogD (pH = 7.4): -0.8822355
• Log P: -0.44915578
• 摩尔折射率: 103.0863 cm^3
• 极化性: 40.68814 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.83
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7