7-[(4-fluorophenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 345935
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: n1c(noc1CN1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H27FN4O/c25-21-9-7-19(8-10-21)15-28-13-4-11-24(17-28)12-14-29(18-24)16-22-26-23(27-30-22)20-5-2-1-3-6-20/h1-3,5-10H,4,11-18H2
• InChIKey: UZQVVBJWSJYGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-fluorobenzyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7221171
• LogD (pH = 7.4): 3.302265
• Log P: 4.694775
• 摩尔折射率: 127.5655 cm^3
• 极化性: 44.965004 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.01
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5