2-[(5-fluoro-2-methylphenyl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 630199
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2c(ccc(c2)F)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc(F)ccc1C
• InChI: InChI=1S/C18H25FN2O2/c1-14-3-4-16(19)11-15(14)12-20-8-6-18(13-20)5-2-7-21(9-10-22)17(18)23/h3-4,11,22H,2,5-10,12-13H2,1H3
• InChIKey: ZYYJMUPXAWPSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-2-methylphenyl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-fluoro-2-methylphenyl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-fluoro-2-methylbenzyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4923735
• LogD (pH = 7.4): -0.063228674
• Log P: 1.8325729
• 摩尔折射率: 88.7635 cm^3
• 极化性: 33.91094 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4