1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 671674
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)Cc1onc(c1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-3-25-16-20(19-7-5-4-6-8-19)15-23(17-25)9-11-26(12-10-23)22(27)14-21-13-18(2)24-28-21/h4-8,13,20H,3,9-12,14-17H2,1-2H3
• InChIKey: BAVTXAMGCYRTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-ethyl-9-[(3-methylisoxazol-5-yl)acetyl]-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): -1.0491633
• LogD (pH = 7.4): 0.15530959
• Log P: 2.3593485
• 摩尔折射率: 111.744 cm^3
• 极化性: 42.80346 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: 3.13
• LOG S: -4.66
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4