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

• ChemBase编号: 474024
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)C)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H27N3O2S/c1-14-5-6-15(24-14)11-20-12-16-17(13-20)23-18(22)21(16)10-9-19-7-3-2-4-8-19/h5-6,16-17H,2-4,7-13H2,1H3/t16-,17+/m0/s1
• InChIKey: MPMLATCZWNIAFS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(5-methylthiophen-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-methylthiophen-2-yl)methyl]-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-methyl-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): -1.2315878
• LogD (pH = 7.4): 1.8766197
• Log P: 2.9837096
• 摩尔折射率: 96.0243 cm^3
• 极化性: 37.45787 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: 3.27
• LOG S: -1.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5