9-(dimethyl-1,2-oxazole-4-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531675
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c(onc1C)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCC1=O)CCN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H30N4O3/c1-14-18(15(2)27-21-14)19(26)23-10-7-20(8-11-23)6-4-17(25)24(13-20)16-5-9-22(3)12-16/h16H,4-13H2,1-3H3
• InChIKey: SIKYGZCCNWWADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.817838
• LogD (pH = 7.4): -1.043695
• Log P: -0.18189514
• 摩尔折射率: 103.8608 cm^3
• 极化性: 39.050037 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2