7-(cyclobutylmethyl)-2-[1-(4-fluorophenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 526246
• 分子式: C24H36FN3
• 平均质量: 385.5611432
• 单一同位素质量: 385.28932639
• SMILES: N1(CC2(CN(CC3CCC3)CCC2)CC1)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C24H36FN3/c25-21-5-7-22(8-6-21)27-14-9-23(10-15-27)28-16-12-24(19-28)11-2-13-26(18-24)17-20-3-1-4-20/h5-8,20,23H,1-4,9-19H2
• InChIKey: BEKWYHCPSWYJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[1-(4-fluorophenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[1-(4-fluorophenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[1-(4-fluorophenyl)-4-piperidinyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1882992
• LogD (pH = 7.4): 0.04852541
• Log P: 4.023726
• 摩尔折射率: 115.4787 cm^3
• 极化性: 44.409683 Å^3
• 极化表面积: 9.72 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: 4.6
• LOG S: -4.34
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4