(3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 371545
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cnc1C)C)C2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C18H21N5O2/c1-12-9-20-13(2)17(21-12)22-10-15-16(11-22)25-18(24)23(15)8-6-14-5-3-4-7-19-14/h3-5,7,9,15-16H,6,8,10-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XPINCMRIWNMFQS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(3,6-dimethyl-2-pyrazinyl)-3-[2-(2-pyridinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9253646
• LogD (pH = 7.4): 0.9691527
• Log P: 0.96974224
• 摩尔折射率: 91.6185 cm^3
• 极化性: 35.25867 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.9
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4