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

• ChemBase编号: 568520
• 分子式: C13H17ClN2O3
• 平均质量: 284.73868
• 单一同位素质量: 284.09277009
• SMILES: [C@@]12([C@H](CN(C1)Cc1oc(cc1)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O
• InChI: InChI=1S/C13H17ClN2O3/c1-15-4-9-5-16(6-10-2-3-11(14)19-10)8-13(9,7-15)12(17)18/h2-3,9H,4-8H2,1H3,(H,17,18)/t9-,13-/m0/s1
• InChIKey: NFWMMWPQCNYGJL-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-chloro-2-furyl)methyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6917214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.41599
• LogD (pH = 7.4): -2.261702
• Log P: -2.2055228
• 摩尔折射率: 71.4671 cm^3
• 极化性: 27.898508 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.71
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3