2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 347048
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2nc(ccc2)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-4-6-18(22-15)12-24-9-7-21(8-10-24)11-20(26)25(14-21)13-19-16(2)23-27-17(19)3/h4-6H,7-14H2,1-3H3
• InChIKey: SZTFKNVUVITOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4097136
• LogD (pH = 7.4): 0.29476646
• Log P: 0.7697369
• 摩尔折射率: 104.87 cm^3
• 极化性: 39.988174 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4