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

• ChemBase编号: 547952
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(no1)C(C)C)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1onc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-11(2)14-6-13(22-17-14)8-19-7-12-4-5-18(3)9-16(12,10-19)15(20)21/h6,11-12H,4-5,7-10H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: NYIDZYISISXYIR-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.696429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4094493
• LogD (pH = 7.4): -1.8074198
• Log P: -1.5540483
• 摩尔折射率: 84.0825 cm^3
• 极化性: 32.301937 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: 1.36
• LOG S: -4.67
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4