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

• ChemBase编号: 787342
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: [C@]12(CN(C(=O)c3noc(c3)C(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1noc(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-10(2)13-6-12(17-23-13)14(20)19-7-11-4-5-18(3)8-16(11,9-19)15(21)22/h6,10-11H,4-5,7-9H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: UZEHFJHOMIEHFO-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2086473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9630255
• LogD (pH = 7.4): -1.9682457
• Log P: -1.9619651
• 摩尔折射率: 84.5145 cm^3
• 极化性: 31.852592 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: -0.18
• LOG S: -2.7
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3