methyl 5-{7-[(2-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase编号: 838814
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O4/c1-28-19(26)9-4-8-18(25)24-13-11-21(15-24)10-5-12-23(20(21)27)14-16-6-2-3-7-17(16)22/h2-3,6-7H,4-5,8-15H2,1H3
• InChIKey: SAIWUGQAIPAPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(2-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(2-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(2-fluorobenzyl)-6-oxo-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): 1.651473
• LogD (pH = 7.4): 1.6514734
• Log P: 1.6514734
• 摩尔折射率: 101.9646 cm^3
• 极化性: 39.399445 Å^3
• 极化表面积: 66.92 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: 1.82
• LOG S: -3.37
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6