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

• ChemBase编号: 392018
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1c(noc1CN1CC2(CN(CCc3ccccc3)CCC2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCCC2(C1)CCN(C2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-3-8-21(9-4-1)12-16-28-15-7-13-25(19-28)14-17-29(20-25)18-23-26-24(27-30-23)22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2
• InChIKey: BHVJAZKNZTXMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-phenylethyl)-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): 0.3644559
• LogD (pH = 7.4): 2.550728
• Log P: 4.822104
• 摩尔折射率: 132.1041 cm^3
• 极化性: 47.11616 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.37
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6