(3aR,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 770461
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1C)OC)C(C)C)C(=O)O
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-11(2)14-6-13(12(3)5-16(14)25-4)7-21-8-15-17(22)20-9-19(15,10-21)18(23)24/h5-6,11,15H,7-10H2,1-4H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
• InChIKey: JBRKXLXUKOJFBR-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(5-isopropyl-4-methoxy-2-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.005724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84270316
• LogD (pH = 7.4): -0.844163
• Log P: -0.84198684
• 摩尔折射率: 94.742 cm^3
• 极化性: 36.595516 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5