2-methyl-4-phenyl-9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 314409
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1c(oc(n1)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C(C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1nnc(o1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-17(2)21-24-23-20(27-21)15-26-11-9-22(10-12-26)13-19(14-25(3)16-22)18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3
• InChIKey: WGQBMMZDKBNKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2289238
• LogD (pH = 7.4): 0.30739364
• Log P: 2.671056
• 摩尔折射率: 110.5986 cm^3
• 极化性: 42.253033 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.06
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4