(3aR,6aR)-2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-5-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 531625
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(oc3C)C(C)C)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(oc1C)C(C)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-5-6-20-8-14-9-21(11-19(14,10-20)18(23)24)17(22)15-7-16(12(2)3)25-13(15)4/h5,7,12,14H,1,6,8-11H2,2-4H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: GWNTXFPYHBHICN-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.445746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0448642
• LogD (pH = 7.4): -1.0511868
• Log P: -1.0429639
• 摩尔折射率: 95.5705 cm^3
• 极化性: 36.03308 Å^3
• 极化表面积: 73.99 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: 2.66
• LOG S: -4.0
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5