N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 346134
• 分子式: C21H30FNO3
• 平均质量: 363.4662032
• 单一同位素质量: 363.22097205
• SMILES: C1(c2cc(F)ccc2)(CNC2CC3(OCC2)CCOCC3)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H30FNO3/c22-18-3-1-2-17(14-18)20(5-10-24-11-6-20)16-23-19-4-9-26-21(15-19)7-12-25-13-8-21/h1-3,14,19,23H,4-13,15-16H2
• InChIKey: JYQSARPMCIFBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5016297
• LogD (pH = 7.4): -1.0346912
• Log P: 1.7295561
• 摩尔折射率: 99.537 cm^3
• 极化性: 38.95275 Å^3
• 极化表面积: 39.72 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 4