7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 621770
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)CCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)CCc1ccccc1)F
• InChI: InChI=1S/C24H29FN2O2/c1-29-21-8-9-22(25)20(16-21)17-27-13-5-11-24(23(27)28)12-15-26(18-24)14-10-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17-18H2,1H3
• InChIKey: AESFTXDVWJTTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40317947
• LogD (pH = 7.4): 1.2986605
• Log P: 3.8647165
• 摩尔折射率: 113.2608 cm^3
• 极化性: 43.543087 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5