2-ethyl-9-[(3-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 855703
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccc(c2C)F)CCC1=O
• InChI: InChI=1S/C19H27FN2O/c1-3-22-14-19(8-7-18(22)23)9-11-21(12-10-19)13-16-5-4-6-17(20)15(16)2/h4-6H,3,7-14H2,1-2H3
• InChIKey: DKFKMYTVHSGTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(3-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(3-fluoro-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2080426
• LogD (pH = 7.4): 1.4994706
• Log P: 2.812117
• 摩尔折射率: 91.769 cm^3
• 极化性: 35.11675 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3