(3aS,6aS)-2-methyl-5-(5-phenoxyfuran-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 630929
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)Oc3ccccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(o1)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-20-9-13-10-21(12-19(13,11-20)18(23)24)17(22)15-7-8-16(26-15)25-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,24)/t13-,19-/m0/s1
• InChIKey: NTIOZHGAEZFNMV-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-(5-phenoxyfuran-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-(5-phenoxyfuran-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-(5-phenoxy-2-furoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9870172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5535672
• LogD (pH = 7.4): -1.5572437
• Log P: -1.5529443
• 摩尔折射率: 92.4844 cm^3
• 极化性: 35.738106 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4