(3aS,6aS)-5-[(3-hydroxyphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 855344
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-2-6-19-11-17(16(22)23)10-18(9-14(17)15(19)21)8-12-4-3-5-13(20)7-12/h2-5,7,14,20H,1,6,8-11H2,(H,22,23)/t14-,17-/m0/s1
• InChIKey: HFYDBCNOMBAUIL-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(3-hydroxyphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(3-hydroxyphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(3-hydroxybenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.217749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7919424
• LogD (pH = 7.4): -1.802954
• Log P: -1.7910181
• 摩尔折射率: 85.0871 cm^3
• 极化性: 32.76004 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.09
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5