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

• ChemBase编号: 739488
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1oc(cc1)CC)CCc1ncccc1
• Canonical SMILES: CCc1ccc(o1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-2-15-6-7-16(24-15)11-21-12-17-18(13-21)25-19(23)22(17)10-8-14-5-3-4-9-20-14/h3-7,9,17-18H,2,8,10-13H2,1H3/t17-,18+/m0/s1
• InChIKey: IFUCSJJOWCFZQT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(5-ethylfuran-2-yl)methyl]-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(5-ethylfuran-2-yl)methyl]-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-ethyl-2-furyl)methyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9972621
• LogD (pH = 7.4): 2.09898
• Log P: 2.1635725
• 摩尔折射率: 92.6145 cm^3
• 极化性: 36.20511 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5