2-[4-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 432036
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O2/c25-22-6-2-20(3-7-22)16-26-12-1-10-24(18-26)11-13-27(19-24)17-21-4-8-23(9-5-21)29-15-14-28/h2-9,28H,1,10-19H2
• InChIKey: GGSRQJMMHPNPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenoxy]ethanol
• 别名: 2-(4-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4296987
• LogD (pH = 7.4): 1.2873225
• Log P: 3.4818265
• 摩尔折射率: 114.9668 cm^3
• 极化性: 44.555298 Å^3
• 极化表面积: 35.94 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: 4.0
• LOG S: -2.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7