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

• ChemBase编号: 425365
• 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(c(F)ccc1)C)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2cccc(c2C)F)CCC1=O
• InChI: InChI=1S/C21H31FN2O2/c1-17-18(6-3-7-19(17)22)14-23-11-4-9-21(15-23)10-8-20(25)24(16-21)12-5-13-26-2/h3,6-7H,4-5,8-16H2,1-2H3
• InChIKey: DYTWMVPOENXPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-fluoro-2-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-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): -0.31364715
• LogD (pH = 7.4): 1.4222878
• Log P: 2.624201
• 摩尔折射率: 102.7753 cm^3
• 极化性: 39.497597 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