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

• ChemBase编号: 469475
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1ccc(cc1)CO)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-2-7-19-10-18(17(24)25)11-20(8-14(18)16(19)23)15(22)13-5-3-12(9-21)4-6-13/h2-6,14,21H,1,7-11H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: RPYGETNCYYCGQH-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9007041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7725542
• LogD (pH = 7.4): -3.3807616
• Log P: -0.16753055
• 摩尔折射率: 90.2512 cm^3
• 极化性: 34.13324 Å^3
• 极化表面积: 98.15 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: -0.51
• LOG S: -2.58
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5