2-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 613011
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C24H30FN3O/c1-26(2)22-7-4-3-6-21(22)23(29)28-15-13-24(18-28)12-5-14-27(17-24)16-19-8-10-20(25)11-9-19/h3-4,6-11H,5,12-18H2,1-2H3
• InChIKey: CRUKWRSNLJCXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 2-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-N,N-dimethylaniline
• 别名: (2-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1276524
• LogD (pH = 7.4): 2.9017797
• Log P: 3.7942395
• 摩尔折射率: 116.969 cm^3
• 极化性: 43.866467 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3