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

• ChemBase编号: 572980
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2oc(nn2)c2ccccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-26-13-12-24-10-5-8-20(19(24)25)9-11-23(15-20)14-17-21-22-18(27-17)16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: SLFPSNWOOFYNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8049307
• LogD (pH = 7.4): -0.032410365
• Log P: 0.89895254
• 摩尔折射率: 113.6113 cm^3
• 极化性: 39.79019 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6