8-[(4-fluoro-3-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 818033
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(c(cc1)F)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H29FN2O2/c1-16-12-17(4-5-18(16)21)14-22-9-6-20(7-10-22)13-19(24)23(15-20)8-3-11-25-2/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: PLRVFGIDJSMFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-3-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-fluoro-3-methylphenyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-fluoro-3-methylbenzyl)-2-(3-methoxypropyl)-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): -0.79513234
• LogD (pH = 7.4): 0.9661672
• Log P: 2.0237248
• 摩尔折射率: 98.3283 cm^3
• 极化性: 37.65867 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: 2.46
• LOG S: -3.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6