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

• ChemBase编号: 591245
• 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(C(=O)c3c(cc(cc3)OC)C)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1C)OC)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-4-7-20-9-14-10-21(12-19(14,11-20)18(23)24)17(22)16-6-5-15(25-3)8-13(16)2/h4-6,8,14H,1,7,9-12H2,2-3H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: IGISZPFLNXJTBU-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0818627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1160836
• LogD (pH = 7.4): -1.1228981
• Log P: -1.1153724
• 摩尔折射率: 95.2665 cm^3
• 极化性: 36.216755 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5