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

• ChemBase编号: 716005
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C22H27N3O3/c1-15-19(28-16(2)23-15)21(27)25-11-9-22(10-12-25)13-18(20(26)24(3)14-22)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3
• InChIKey: AVIKVYWYUOGARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2-methyl-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): 0.94889826
• LogD (pH = 7.4): 0.9488992
• Log P: 0.94889927
• 摩尔折射率: 106.3805 cm^3
• 极化性: 40.45377 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: 0.3
• LOG S: -3.55
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2