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

• ChemBase编号: 514674
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(OC(C)C)cc1)CO)C(=O)O
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-11(2)25-15-4-3-12(5-13(15)8-21)6-20-7-14-16(22)19-9-18(14,10-20)17(23)24/h3-5,11,14,21H,6-10H2,1-2H3,(H,19,22)(H,23,24)/t14-,18+/m0/s1
• InChIKey: HCPNUSPGCILHNN-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.872483
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5945776
• LogD (pH = 7.4): -2.6005547
• Log P: -2.5941868
• 摩尔折射率: 91.4933 cm^3
• 极化性: 35.55564 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.86
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6