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

• ChemBase编号: 694420
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)nc(oc1C)C
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nc(oc1C)C)C(=O)O
• InChI: InChI=1S/C15H21N3O4/c1-9-12(16-10(2)22-9)13(19)18-6-11-4-5-17(3)7-15(11,8-18)14(20)21/h11H,4-8H2,1-3H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: PTCIFDUZTSPULI-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4345875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.150636
• LogD (pH = 7.4): -3.1542904
• Log P: -3.1487136
• 摩尔折射率: 79.227 cm^3
• 极化性: 29.952572 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.61
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2