7-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 578387
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2oc(nn2)c2ccccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-21-10-5-8-18(17(21)23)9-11-22(13-18)12-15-19-20-16(24-15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
• InChIKey: FGDFUHHURYJMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7970065
• LogD (pH = 7.4): -0.027030313
• Log P: 0.94592804
• 摩尔折射率: 102.5678 cm^3
• 极化性: 35.408623 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3