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

• ChemBase编号: 366453
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1oc(nn1)C1CC1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-25-15-22(13-18(21(25)27)16-5-3-2-4-6-16)9-11-26(12-10-22)14-19-23-24-20(28-19)17-7-8-17/h2-6,17-18H,7-15H2,1H3
• InChIKey: CFYYMAFBDYLGSW-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]undecan-3-one
• IUPAC传统名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1480518
• LogD (pH = 7.4): 1.2651922
• Log P: 1.4334433
• 摩尔折射率: 108.5248 cm^3
• 极化性: 41.281586 Å^3
• 极化表面积: 62.47 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: 1.81
• LOG S: -3.52
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4