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

• ChemBase编号: 720000
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCOc1cc(OCC)ccc1)C(=O)O
• Canonical SMILES: CCOc1cccc(c1)OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-3-25-16-5-4-6-17(9-16)26-8-7-20-10-15-11-21(14(2)22)13-19(15,12-20)18(23)24/h4-6,9,15H,3,7-8,10-13H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: LCGJUQYIEVJLPD-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0396705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2142172
• LogD (pH = 7.4): -2.2202857
• Log P: -2.2135682
• 摩尔折射率: 95.6929 cm^3
• 极化性: 37.453354 Å^3
• 极化表面积: 79.31 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: 1.75
• LOG S: -3.34
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7