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

• ChemBase编号: 375344
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc(OC)ccc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-3-7-20-10-15-11-21(13-19(15,12-20)18(23)24)17(22)9-14-5-4-6-16(8-14)25-2/h3-6,8,15H,1,7,9-13H2,2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: JIYVKTKCYUXKPB-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1624556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6493819
• LogD (pH = 7.4): -1.6559378
• Log P: -1.6484803
• 摩尔折射率: 94.2767 cm^3
• 极化性: 36.503258 Å^3
• 极化表面积: 70.08 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: 1.98
• LOG S: -3.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6