2-methyl-9-(5-methyl-1,3-oxazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 444559
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)ncoc1C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C21H25N3O3/c1-15-18(22-14-27-15)20(26)24-10-8-21(9-11-24)12-17(19(25)23(2)13-21)16-6-4-3-5-7-16/h3-7,14,17H,8-13H2,1-2H3
• InChIKey: DEMQJULPFSYFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(5-methyl-1,3-oxazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(5-methyl-1,3-oxazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3598747
• LogD (pH = 7.4): 1.3598748
• Log P: 1.3598748
• 摩尔折射率: 102.2485 cm^3
• 极化性: 38.692493 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.41
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2