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

• ChemBase编号: 371436
• 分子式: C17H24ClN3O2S
• 平均质量: 369.90936
• 单一同位素质量: 369.1277757
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)Cl)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H24ClN3O2S/c18-16-5-4-13(24-16)10-20-11-14-15(12-20)23-17(22)21(14)9-8-19-6-2-1-3-7-19/h4-5,14-15H,1-3,6-12H2/t14-,15+/m0/s1
• InChIKey: GSXFCIDDGYSDLF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(5-chlorothiophen-2-yl)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-[(5-chlorothiophen-2-yl)methyl]-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-chloro-2-thienyl)methyl]-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): -0.08887312
• LogD (pH = 7.4): 2.1409576
• Log P: 3.1078894
• 摩尔折射率: 94.9327 cm^3
• 极化性: 37.656384 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: 3.53
• LOG S: -1.68
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5