2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 700853
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(onc(c1)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-3-24-15-20(19-7-5-4-6-8-19)14-22(17-24)9-11-25(12-10-22)16-21-13-18(2)23-26-21/h4-8,13,20H,3,9-12,14-17H2,1-2H3
• InChIKey: ODBDKRWLDYMNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(3-methylisoxazol-5-yl)methyl]-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): -2.8800073
• LogD (pH = 7.4): -0.12837401
• Log P: 3.0225875
• 摩尔折射率: 107.3635 cm^3
• 极化性: 41.295025 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: 3.44
• LOG S: -3.71
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4