3-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 488982
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(nn1)c1ccccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-21-13-18(25-17(21)23)8-5-10-22(11-9-18)12-15-19-20-16(24-15)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
• InChIKey: BSUQPBZYNAHEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0698253
• LogD (pH = 7.4): 0.64275473
• Log P: 1.1366171
• 摩尔折射率: 103.866 cm^3
• 极化性: 36.11417 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.67
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3