8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 633886
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c(cc(o1)CN1CCC2(CN(C(=O)C2)CC)CC1)C1CCCCC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-23-15-20(13-19(23)24)8-10-22(11-9-20)14-17-12-18(21-25-17)16-6-4-3-5-7-16/h12,16H,2-11,13-15H2,1H3
• InChIKey: RRCXHWNBUOUBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-cyclohexylisoxazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13345928
• LogD (pH = 7.4): 1.6172725
• Log P: 2.240844
• 摩尔折射率: 99.0236 cm^3
• 极化性: 38.08476 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4