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

• ChemBase编号: 550761
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@]12(CN(C(=O)Cc3nc(oc3C)c3ccccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1nc(oc1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-14-17(22-19(28-14)15-6-4-3-5-7-15)10-18(25)24-11-16-8-9-23(2)12-21(16,13-24)20(26)27/h3-7,16H,8-13H2,1-2H3,(H,26,27)/t16-,21-/m0/s1
• InChIKey: LIOHLSKTOANHID-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.777957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2710866
• LogD (pH = 7.4): -1.2695802
• Log P: -1.2665608
• 摩尔折射率: 113.9393 cm^3
• 极化性: 40.408264 Å^3
• 极化表面积: 86.88 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: 2.22
• LOG S: -3.89
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4