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

• ChemBase编号: 496007
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(F)cccc1Cl)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H25ClFN3O2/c20-15-5-4-6-16(21)14(15)11-23-12-17-18(13-23)26-19(25)24(17)10-9-22-7-2-1-3-8-22/h4-6,17-18H,1-3,7-13H2/t17-,18+/m0/s1
• InChIKey: ANCGFPBLWXHZGE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-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-chloro-6-fluorophenyl)methyl]-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-chloro-6-fluorobenzyl)-3-[2-(1-piperidinyl)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): 0.2589828
• LogD (pH = 7.4): 2.2131448
• Log P: 3.171714
• 摩尔折射率: 99.0993 cm^3
• 极化性: 38.613216 Å^3
• 极化表面积: 36.02 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: 3.99
• LOG S: -1.6
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5