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

• ChemBase编号: 843613
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(cc2c(c1)CCC2)OC)C(=O)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-24-15-6-12-4-2-3-11(12)5-13(15)7-20-8-14-16(21)19-9-18(14,10-20)17(22)23/h5-6,14H,2-4,7-10H2,1H3,(H,19,21)(H,22,23)/t14-,18+/m0/s1
• InChIKey: KAWUNDPHCHIACW-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0425518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5931484
• LogD (pH = 7.4): -1.5979972
• Log P: -1.5924598
• 摩尔折射率: 88.3912 cm^3
• 极化性: 34.039604 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4