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

• ChemBase编号: 483597
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(c2ncccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(cc1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H19N3O3/c23-17-15-10-22(12-19(15,11-21-17)18(24)25)9-13-4-6-14(7-5-13)16-3-1-2-8-20-16/h1-8,15H,9-12H2,(H,21,23)(H,24,25)/t15-,19+/m0/s1
• InChIKey: FVIDVMPRZQZYHD-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3147428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6550837
• LogD (pH = 7.4): -1.6287051
• Log P: -1.6282845
• 摩尔折射率: 91.6541 cm^3
• 极化性: 36.8914 Å^3
• 极化表面积: 82.53 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: 0.59
• LOG S: -2.16
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4