9-[(3-fluoro-5-methylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 626797
• 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)CCN(Cc1cc(cc(c1)C)F)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cc(C)cc(c2)F)CCC1=O
• InChI: InChI=1S/C21H31FN2O2/c1-17-12-18(14-19(22)13-17)15-23-9-6-21(7-10-23)5-4-20(25)24(16-21)8-3-11-26-2/h12-14H,3-11,15-16H2,1-2H3
• InChIKey: VSLQZVTZNWOOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-5-methylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-5-methylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-5-methylbenzyl)-2-(3-methoxypropyl)-2,9-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): -0.4315048
• LogD (pH = 7.4): 1.3143181
• Log P: 2.4682934
• 摩尔折射率: 102.9293 cm^3
• 极化性: 39.49598 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: 2.69
• LOG S: -4.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6