2-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 727220
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN(Cc2c(F)cccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H26FN3O2/c1-21(12-15-6-3-4-7-16(15)20)13-17(24)23-11-9-19(14-23)8-5-10-22(2)18(19)25/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: OPKLJJUQKNRXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[N-(2-fluorobenzyl)-N-methylglycyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2624917
• LogD (pH = 7.4): 1.0942796
• Log P: 1.1276464
• 摩尔折射率: 95.1302 cm^3
• 极化性: 36.42685 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4