8-[(5-fluoro-2-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 840276
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(ccc(c1)F)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1cc(F)ccc1C
• InChI: InChI=1S/C24H29FN2O2/c1-18-6-7-21(25)13-20(18)16-26-10-8-24(9-11-26)14-23(28)27(17-24)15-19-4-3-5-22(12-19)29-2/h3-7,12-13H,8-11,14-17H2,1-2H3
• InChIKey: QXGBETMBAZNCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-2-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-fluoro-2-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-fluoro-2-methylbenzyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6780995
• LogD (pH = 7.4): 2.4240062
• Log P: 3.5775425
• 摩尔折射率: 113.4952 cm^3
• 极化性: 43.54037 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5