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

• ChemBase编号: 653959
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C14H22N2O4/c17-12(18)7-15-5-10-6-16(11-3-1-2-4-11)9-14(10,8-15)13(19)20/h10-11H,1-9H2,(H,17,18)(H,19,20)/t10-,14-/m1/s1
• InChIKey: UAZBQTCMJNZOJP-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3446827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1730103
• LogD (pH = 7.4): -5.198205
• Log P: -5.1732435
• 摩尔折射率: 72.1555 cm^3
• 极化性: 28.474085 Å^3
• 极化表面积: 81.08 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: 2
• Log P: -1.66
• LOG S: -1.91
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4