{[3-(3-fluorophenyl)oxolan-3-yl]methyl}[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 578109
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: C1(c2cc(F)ccc2)(COCC1)CNCCN1CCCC1
• Canonical SMILES: Fc1cccc(c1)C1(CNCCN2CCCC2)COCC1
• InChI: InChI=1S/C17H25FN2O/c18-16-5-3-4-15(12-16)17(6-11-21-14-17)13-19-7-10-20-8-1-2-9-20/h3-5,12,19H,1-2,6-11,13-14H2
• InChIKey: RZOFCRRWJHVKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3771522
• LogD (pH = 7.4): -0.27336252
• Log P: 2.019196
• 摩尔折射率: 83.5015 cm^3
• 极化性: 32.440613 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.65
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6