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

• ChemBase编号: 848959
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCCC(=O)OC)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C21H29FN2O3/c1-27-20(26)9-4-8-19(25)24-13-11-21(16-24)10-5-12-23(15-21)14-17-6-2-3-7-18(17)22/h2-3,6-7H,4-5,8-16H2,1H3
• InChIKey: NIBSOJAHYLSHMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26707718
• LogD (pH = 7.4): 1.5017836
• Log P: 2.2473466
• 摩尔折射率: 102.1333 cm^3
• 极化性: 39.66603 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6