methyl 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate

• ChemBase编号: 846726
• 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(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c1-27-20(26)5-2-4-19(25)24-13-11-21(16-24)10-3-12-23(15-21)14-17-6-8-18(22)9-7-17/h6-9H,2-5,10-16H2,1H3
• InChIKey: WEHMTWNZTFDGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-5-oxopentanoate
• 别名: methyl 5-[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42461407
• LogD (pH = 7.4): 1.3490949
• Log P: 2.2473466
• 摩尔折射率: 102.1333 cm^3
• 极化性: 39.666176 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.08
• 极化表面积: 49.85 Å^2