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

• ChemBase编号: 330532
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)C)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-14-6-8-15(9-7-14)18(23)22-11-16-10-21(17-4-2-3-5-17)12-20(16,13-22)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: CWAKVQPCPPTZTI-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.247725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33663374
• LogD (pH = 7.4): -0.33469775
• Log P: -0.334706
• 摩尔折射率: 96.0538 cm^3
• 极化性: 36.881275 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3