4-[(thian-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 753533
• 分子式: C17H21F3N2OS
• 平均质量: 358.4216496
• 单一同位素质量: 358.13266896
• SMILES: N1(C(=O)CC(C1)NC1CCSCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC1CCSCC1
• InChI: InChI=1S/C17H21F3N2OS/c18-17(19,20)15-4-2-1-3-12(15)10-22-11-14(9-16(22)23)21-13-5-7-24-8-6-13/h1-4,13-14,21H,5-11H2
• InChIKey: GIMDVBFXYWGSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(thian-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-(thian-4-ylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-(tetrahydro-2H-thiopyran-4-ylamino)-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6465746
• LogD (pH = 7.4): 0.54331636
• Log P: 2.5057511
• 摩尔折射率: 89.8336 cm^3
• 极化性: 34.11413 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: 3.13
• LOG S: -3.0
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4