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

• ChemBase编号: 731947
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Cc1c(F)cccc1)C2)CCN1CCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCN1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c21-16-7-3-2-6-15(16)12-19(25)23-13-17-18(14-23)27-20(26)24(17)11-10-22-8-4-1-5-9-22/h2-3,6-7,17-18H,1,4-5,8-14H2/t17-,18+/m0/s1
• InChIKey: RRNYAUSVXSLXFN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(2-fluorophenyl)acetyl]-3-(2-piperidin-1-ylethyl)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): -0.82213473
• LogD (pH = 7.4): 0.9490578
• Log P: 1.9044305
• 摩尔折射率: 98.675 cm^3
• 极化性: 38.26533 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5