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

• ChemBase编号: 774649
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(OC2CCCC2)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cccc(c1)OC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c22-17-16-10-21(12-19(16,11-20-17)18(23)24)9-13-4-3-7-15(8-13)25-14-5-1-2-6-14/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,20,22)(H,23,24)/t16-,19+/m0/s1
• InChIKey: NBLNWMRPIQFDMK-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.952936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.246171
• LogD (pH = 7.4): -1.2495216
• Log P: -1.2455937
• 摩尔折射率: 91.9232 cm^3
• 极化性: 36.02613 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: 1.58
• LOG S: -3.06
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5