7-(cyclobutylmethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 487387
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: n1c(occ1CN1CC2(CN(CC3CCC3)CCC2)CC1)c1ccccc1
• Canonical SMILES: C1CC(C1)CN1CCCC2(C1)CCN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-2-8-20(9-3-1)22-24-21(16-27-22)15-26-13-11-23(18-26)10-5-12-25(17-23)14-19-6-4-7-19/h1-3,8-9,16,19H,4-7,10-15,17-18H2
• InChIKey: FXAILLPDWARYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-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): -0.85593116
• LogD (pH = 7.4): 0.8328879
• Log P: 3.7357044
• 摩尔折射率: 119.2141 cm^3
• 极化性: 43.261692 Å^3
• 极化表面积: 32.51 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: 4.36
• LOG S: -2.94
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5