3-(pentan-2-yl)-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 333947
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(nn1)c1ccccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O3/c1-3-7-16(2)25-15-21(28-20(25)26)10-12-24(13-11-21)14-18-22-23-19(27-18)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3
• InChIKey: VLDWMVUSKYJOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71216273
• LogD (pH = 7.4): 2.1682496
• Log P: 2.3597283
• 摩尔折射率: 117.5138 cm^3
• 极化性: 41.629253 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: 2.99
• LOG S: -3.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6