(3aS,7aR)-5-methyl-2-(5-phenyl-1,2-oxazole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 512015
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@]12(CN(C(=O)c3noc(c3)c3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1noc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-21-8-7-14-10-22(12-19(14,11-21)18(24)25)17(23)15-9-16(26-20-15)13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-12H2,1H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: ONODHCWNZGMWLF-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(5-phenyl-1,2-oxazole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(5-phenyl-1,2-oxazole-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(5-phenylisoxazol-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5015962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4834485
• LogD (pH = 7.4): -1.4869989
• Log P: -1.4811878
• 摩尔折射率: 95.3829 cm^3
• 极化性: 37.277206 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3