methyl 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate

• ChemBase编号: 827326
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)CCC(=O)OC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H29FN2O4/c1-27-17-4-5-18(22)16(12-17)13-23-10-3-8-21(14-23)9-11-24(15-21)19(25)6-7-20(26)28-2/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: JJFJQLAFOIOVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• 别名: methyl 4-[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55028975
• LogD (pH = 7.4): 1.159151
• Log P: 1.6451067
• 摩尔折射率: 103.9955 cm^3
• 极化性: 40.36969 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.32
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5