N-{1,9-dioxaspiro[5.5]undecan-4-yl}-7-fluoroquinazolin-4-amine

• ChemBase编号: 443454
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c2c(ncn1)cc(cc2)F)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H20FN3O2/c18-12-1-2-14-15(9-12)19-11-20-16(14)21-13-3-6-23-17(10-13)4-7-22-8-5-17/h1-2,9,11,13H,3-8,10H2,(H,19,20,21)
• InChIKey: WSJGQNFAYXWUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-7-fluoroquinazolin-4-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-7-fluoroquinazolin-4-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-7-fluoroquinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 19.22089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4477727
• LogD (pH = 7.4): 1.4807042
• Log P: 1.4811411
• 摩尔折射率: 86.3648 cm^3
• 极化性: 33.34629 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.04
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 2