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

• ChemBase编号: 865741
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1c(noc1CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-20-7-5-8-21(15-20)16-28-13-6-11-25(18-28)12-14-29(19-25)17-23-26-24(27-30-23)22-9-3-2-4-10-22/h2-5,7-10,15H,6,11-14,16-19H2,1H3
• InChIKey: DDFMECPXAFKMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-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): 0.6399332
• LogD (pH = 7.4): 2.9517705
• Log P: 5.0476117
• 摩尔折射率: 132.3903 cm^3
• 极化性: 47.11304 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.23
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5