9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 663448
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(onc1C)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C23H33N3O/c1-4-25-15-21(20-8-6-5-7-9-20)14-23(17-25)10-12-26(13-11-23)16-22-18(2)24-27-19(22)3/h5-9,21H,4,10-17H2,1-3H3
• InChIKey: UOAHVTOUUZFLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.896454
• LogD (pH = 7.4): -0.14550234
• Log P: 3.3021476
• 摩尔折射率: 112.6357 cm^3
• 极化性: 43.06002 Å^3
• 极化表面积: 32.51 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: 3.9
• LOG S: -4.2
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4