8-(dimethyl-1,3-oxazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 635461
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)c(nc(o1)C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)5-8-22-12-19(11-16(22)23)6-9-21(10-7-19)18(24)17-14(3)20-15(4)25-17/h5H,6-12H2,1-4H3
• InChIKey: ZUWXPXSMCIOBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-oxazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(dimethyl-1,3-oxazole-5-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18878515
• LogD (pH = 7.4): 0.1887864
• Log P: 0.18878642
• 摩尔折射率: 96.2282 cm^3
• 极化性: 36.161655 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3