9-[2-(4-fluorophenoxy)ethyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 703423
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)CCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C20H29FN2O3/c21-17-2-4-18(5-3-17)26-15-13-22-11-8-20(9-12-22)7-6-19(25)23(16-20)10-1-14-24/h2-5,24H,1,6-16H2
• InChIKey: YOYUWAIBILVZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-fluorophenoxy)ethyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-fluorophenoxy)ethyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(4-fluorophenoxy)ethyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7901313
• LogD (pH = 7.4): -0.08315302
• Log P: 1.231322
• 摩尔折射率: 99.0765 cm^3
• 极化性: 38.361538 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7