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

• ChemBase编号: 599812
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nnc(o1)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C1CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1nnc(o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25-14-19(17-5-3-2-4-6-17)13-22(16-25)9-11-26(12-10-22)15-20-23-24-21(27-20)18-7-8-18/h2-6,18-19H,7-16H2,1H3
• InChIKey: MYZPCXNOHCSCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-cyclopropyl-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): -2.690185
• LogD (pH = 7.4): -0.15562211
• Log P: 2.20733
• 摩尔折射率: 108.7964 cm^3
• 极化性: 41.521378 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: 2.83
• LOG S: -3.28
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4