2-[2-(dimethylamino)ethyl]-9-[(3-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 633777
• 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(Cc1cc(cc(c1)C)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2cc(C)cc(c2)F)CCC1=O)C
• InChI: InChI=1S/C21H32FN3O/c1-17-12-18(14-19(22)13-17)15-24-8-6-21(7-9-24)5-4-20(26)25(16-21)11-10-23(2)3/h12-14H,4-11,15-16H2,1-3H3
• InChIKey: SVLMFGQLMWAHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(3-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(3-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(3-fluoro-5-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): -3.2805212
• LogD (pH = 7.4): 0.2206152
• Log P: 2.4739537
• 摩尔折射率: 105.0395 cm^3
• 极化性: 40.32446 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