[(5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}furan-2-yl)methyl]dimethylamine

• ChemBase编号: 427822
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H30FN3O2/c1-25(2)15-20-8-9-21(29-20)22(28)27-13-11-23(17-27)10-3-12-26(16-23)14-18-4-6-19(24)7-5-18/h4-9H,3,10-17H2,1-2H3
• InChIKey: WUSONBRRXNUGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}furan-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}furan-2-yl)methyl]dimethylamine
• 别名: 1-(5-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-furyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.019033
• LogD (pH = 7.4): 1.4136114
• Log P: 2.60784
• 摩尔折射率: 113.3515 cm^3
• 极化性: 42.97182 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.78
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4