4-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-1λ4-thian-1-one

• ChemBase编号: 764015
• 分子式: C17H24FNOS
• 平均质量: 309.4419632
• 单一同位素质量: 309.15626361
• SMILES: S1(=O)CCC(NCC2(c3c(F)cccc3)CCCC2)CC1
• Canonical SMILES: O=S1CCC(CC1)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C17H24FNOS/c18-16-6-2-1-5-15(16)17(9-3-4-10-17)13-19-14-7-11-21(20)12-8-14/h1-2,5-6,14,19H,3-4,7-13H2
• InChIKey: REAHVOJNLOFSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-1λ^4-thian-1-one
• IUPAC传统名: 4-({[1-(2-fluorophenyl)cyclopentyl]methyl}amino)-1λ^4-thian-1-one
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}tetrahydro-2H-thiopyran-4-amine 1-oxide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3341002
• LogD (pH = 7.4): -0.40836444
• Log P: 1.8644923
• 摩尔折射率: 86.6797 cm^3
• 极化性: 33.84104 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.27
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4