2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-N-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 601501
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)Nc2ccccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)Nc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-15-18(16(2)28-23-15)13-25-14-21(12-19(25)26)8-10-24(11-9-21)20(27)22-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H,22,27)
• InChIKey: RAXMABAZTRSEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-N-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-N-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-oxo-N-phenyl-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1846448
• LogD (pH = 7.4): 1.1846865
• Log P: 1.1846875
• 摩尔折射率: 107.748 cm^3
• 极化性: 39.9543 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3