8-[(5-fluoro-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 352545
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(ccc(c1)F)C)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2cc(F)ccc2C)CCC1=O
• InChI: InChI=1S/C21H31FN2O2/c1-17-5-6-19(22)13-18(17)14-23-10-3-8-21(15-23)9-7-20(25)24(16-21)11-4-12-26-2/h5-6,13H,3-4,7-12,14-16H2,1-2H3
• InChIKey: ODARLMJEJRBVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-fluoro-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-fluoro-2-methylbenzyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29287273
• LogD (pH = 7.4): 1.4486877
• Log P: 2.624201
• 摩尔折射率: 102.7753 cm^3
• 极化性: 39.495834 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: 2.82
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6