2-[2-(dimethylamino)ethyl]-9-[(2-fluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 526859
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)C)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2ccc(cc2F)C)CCC1=O)C
• InChI: InChI=1S/C21H32FN3O/c1-17-4-5-18(19(22)14-17)15-24-10-8-21(9-11-24)7-6-20(26)25(16-21)13-12-23(2)3/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: AUKDSCUOHHKWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(2-fluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(2-fluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(2-fluoro-4-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0668643
• LogD (pH = 7.4): 0.46172643
• Log P: 2.4739537
• 摩尔折射率: 105.0395 cm^3
• 极化性: 40.32429 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5