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

• ChemBase编号: 480357
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(onc1CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C1CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1noc(n1)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)15-20-23-21(27-24-20)18-7-8-18/h2-6,18-19H,7-16H2,1H3
• InChIKey: VNFDJYFTINRQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-cyclopropyl-1,2,4-oxadiazol-3-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): -0.80052507
• LogD (pH = 7.4): 1.2493778
• Log P: 3.5061688
• 摩尔折射率: 108.6706 cm^3
• 极化性: 41.521637 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