8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 499728
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nnc(o1)CN1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1)C1CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C23H30N4O2/c28-21-15-23(17-27(21)12-4-7-18-5-2-1-3-6-18)10-13-26(14-11-23)16-20-24-25-22(29-20)19-8-9-19/h1-3,5-6,19H,4,7-17H2
• InChIKey: RXJORQQLDXSAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3006623
• LogD (pH = 7.4): 1.6358018
• Log P: 1.7697874
• 摩尔折射率: 113.2229 cm^3
• 极化性: 43.123127 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7