2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-ethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 735563
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2ccc(cc2)CC)CC3)c(onc1C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O2/c1-4-19-5-7-20(8-6-19)14-25-11-9-23(10-12-25)13-22(27)26(16-23)15-21-17(2)24-28-18(21)3/h5-8H,4,9-16H2,1-3H3
• InChIKey: POAMKGCLOFCBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-ethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(4-ethylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(4-ethylbenzyl)-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): -0.4491549
• LogD (pH = 7.4): 1.1613789
• Log P: 2.7325573
• 摩尔折射率: 112.5998 cm^3
• 极化性: 42.72151 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5