(3aS,6aS)-2-(cyclopropylmethyl)-5-(1,3-dihydroxypropan-2-yl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 445582
• 分子式: C14H22N2O5
• 平均质量: 298.33488
• 单一同位素质量: 298.15287181
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(CO)CO)C(=O)O
• Canonical SMILES: OCC(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)CO
• InChI: InChI=1S/C14H22N2O5/c17-5-10(6-18)15-4-11-12(19)16(3-9-1-2-9)8-14(11,7-15)13(20)21/h9-11,17-18H,1-8H2,(H,20,21)/t11-,14-/m0/s1
• InChIKey: OWUABDVJIFWCSY-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-5-(1,3-dihydroxypropan-2-yl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-(1,3-dihydroxypropan-2-yl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2479734
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4843884
• LogD (pH = 7.4): -4.4868336
• Log P: -4.483136
• 摩尔折射率: 73.5277 cm^3
• 极化性: 28.949322 Å^3
• 极化表面积: 101.31 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: 6
• 质子供体: 3
• Log P: 0.49
• LOG S: -1.79
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 6