9-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 429051
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1c(cc(o1)CN1CCC2(CN(C(=O)CC2)CC)CC1)C1CCCCC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(c2)C2CCCCC2)CCC1=O
• InChI: InChI=1S/C21H33N3O2/c1-2-24-16-21(9-8-20(24)25)10-12-23(13-11-21)15-18-14-19(22-26-18)17-6-4-3-5-7-17/h14,17H,2-13,15-16H2,1H3
• InChIKey: ORLHEXCJRVJLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-cyclohexylisoxazol-5-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18991992
• LogD (pH = 7.4): 1.9570698
• Log P: 2.685413
• 摩尔折射率: 103.6246 cm^3
• 极化性: 39.9247 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: 2.86
• LOG S: -4.26
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4