2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase编号: 432555
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(CC(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-6-4-7-20(12-17)14-25-10-5-8-23(15-25)9-11-26(16-23)22(27)13-21-18(2)24-28-19(21)3/h4,6-7,12H,5,8-11,13-16H2,1-3H3
• InChIKey: MIWSDLZVTHXDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48690015
• LogD (pH = 7.4): 1.0885603
• Log P: 2.7325573
• 摩尔折射率: 112.5998 cm^3
• 极化性: 42.72316 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: 4.22
• LOG S: -4.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4