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

• ChemBase编号: 670947
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(no1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1onc(n1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-19-16(24-20-14)12-21-10-8-18(9-11-21)7-6-17(23)22(13-18)15-4-2-3-5-15/h15H,2-13H2,1H3
• InChIKey: IDBWKLRXXVRCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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): 0.011014728
• LogD (pH = 7.4): 1.4611149
• Log P: 1.6482397
• 摩尔折射率: 92.7435 cm^3
• 极化性: 35.39031 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3