(3aR,6aS)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 669827
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CC1=Cc2c(OC1)c(OC)ccc2)C(=O)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-24-14-4-2-3-12-5-11(8-25-15(12)14)6-20-7-13-16(21)19-9-18(13,10-20)17(22)23/h2-5,13H,6-10H2,1H3,(H,19,21)(H,22,23)/t13-,18+/m0/s1
• InChIKey: LRRCELQGQOJTBZ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8801832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.666991
• LogD (pH = 7.4): -2.6758046
• Log P: -2.6666706
• 摩尔折射率: 90.0872 cm^3
• 极化性: 34.728477 Å^3
• 极化表面积: 88.1 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: 1.01
• LOG S: -2.57
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4