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

• ChemBase编号: 846788
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1c(noc1C1CCCC1)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c28-21-14-23(17-27(21)15-18-6-2-1-3-7-18)10-12-26(13-11-23)16-20-24-22(29-25-20)19-8-4-5-9-19/h1-3,6-7,19H,4-5,8-17H2
• InChIKey: QUZVNOBTECNPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-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): 2.4638038
• LogD (pH = 7.4): 3.2073283
• Log P: 3.2332547
• 摩尔折射率: 112.9431 cm^3
• 极化性: 43.121162 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5