methyl 5-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase编号: 462853
• 分子式: C22H31FN2O4
• 平均质量: 406.4909432
• 单一同位素质量: 406.2267857
• SMILES: N1(C(=O)CCCC(=O)OC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H31FN2O4/c1-28-18-7-8-19(23)17(13-18)14-24-11-4-9-22(15-24)10-12-25(16-22)20(26)5-3-6-21(27)29-2/h7-8,13H,3-6,9-12,14-16H2,1-2H3
• InChIKey: BBYSPYHSEKAYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10572122
• LogD (pH = 7.4): 1.6037196
• Log P: 2.0896754
• 摩尔折射率: 108.5965 cm^3
• 极化性: 42.203106 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6