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

• ChemBase编号: 690884
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)COc1cc(ccc1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)COc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-3-7-20-11-19(18(24)25)12-21(9-15(19)17(20)23)16(22)10-26-14-6-4-5-13(2)8-14/h3-6,8,15H,1,7,9-12H2,2H3,(H,24,25)/t15-,19+/m0/s1
• InChIKey: RCQJPJFTLZGPTI-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9272318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8034899
• LogD (pH = 7.4): -2.4233403
• Log P: 0.77596974
• 摩尔折射率: 93.7681 cm^3
• 极化性: 36.15982 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6