1-[2-(4-fluorophenyl)ethyl]-4-[(thian-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 776810
• 分子式: C17H23FN2OS
• 平均质量: 322.4407232
• 单一同位素质量: 322.15151259
• SMILES: N1(C(=O)CC(C1)NC1CCSCC1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1CC(CN1CCc1ccc(cc1)F)NC1CCSCC1
• InChI: InChI=1S/C17H23FN2OS/c18-14-3-1-13(2-4-14)5-8-20-12-16(11-17(20)21)19-15-6-9-22-10-7-15/h1-4,15-16,19H,5-12H2
• InChIKey: HVESOOIAPUYBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-4-[(thian-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-4-(thian-4-ylamino)pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-4-(tetrahydro-2H-thiopyran-4-ylamino)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0931648
• LogD (pH = 7.4): 0.09630383
• Log P: 2.0592656
• 摩尔折射率: 88.8313 cm^3
• 极化性: 34.577915 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5