(3aS,6aS)-2-[2-(4-hydroxyphenyl)ethyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 827860
• 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)C1CCOCC1)CN(C2)CCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c23-18-3-1-15(2-4-18)5-8-21-11-16-12-22(17-6-9-26-10-7-17)14-20(16,13-21)19(24)25/h1-4,16-17,23H,5-14H2,(H,24,25)/t16-,20-/m0/s1
• InChIKey: HXRYVCRLQRTBHU-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7433686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2970834
• LogD (pH = 7.4): -2.5242825
• Log P: -1.7107089
• 摩尔折射率: 99.4817 cm^3
• 极化性: 38.716984 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: 3.26
• LOG S: -6.1
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5