(3aS,6aS)-2-acetyl-5-{[4-(2-methylpropyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 547273
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1ccc(CC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)8-16-4-6-17(7-5-16)9-21-10-18-11-22(15(3)23)13-20(18,12-21)19(24)25/h4-7,14,18H,8-13H2,1-3H3,(H,24,25)/t18-,20-/m0/s1
• InChIKey: FGLVGPAMDDERPI-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-acetyl-5-{[4-(2-methylpropyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-acetyl-5-{[4-(2-methylpropyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-acetyl-5-(4-isobutylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3558397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6446904
• LogD (pH = 7.4): -0.64533556
• Log P: -0.6430185
• 摩尔折射率: 97.3333 cm^3
• 极化性: 37.818264 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5