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

• ChemBase编号: 777314
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(no1)c1ccccc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1onc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-21-8-7-15-10-22(13-19(15,12-21)18(23)24)11-16-9-17(20-25-16)14-5-3-2-4-6-14/h2-6,9,15H,7-8,10-13H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: KHZTWUNCBNYCQC-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9791355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.009882
• LogD (pH = 7.4): -1.3073763
• Log P: -0.89047223
• 摩尔折射率: 95.0538 cm^3
• 极化性: 37.7793 Å^3
• 极化表面积: 69.81 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.14
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4