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

• ChemBase编号: 411318
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(o1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H23ClN2O3/c18-15-6-5-14(23-15)9-19-7-12-8-20(13-3-1-2-4-13)11-17(12,10-19)16(21)22/h5-6,12-13H,1-4,7-11H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: JNUDRBQSMHWDHW-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9501514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0102527
• LogD (pH = 7.4): -0.8975178
• Log P: -0.82786894
• 摩尔折射率: 87.8803 cm^3
• 极化性: 34.505512 Å^3
• 极化表面积: 56.92 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.37
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4