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

• ChemBase编号: 486805
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C15H24N4O3/c1-11-10-14(2,22-17-11)13(21)19-7-4-15(5-8-19)12(20)16-6-9-18(15)3/h4-10H2,1-3H3,(H,16,20)
• InChIKey: NNEDCLYZFAJUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.938054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.111376
• LogD (pH = 7.4): -0.91509193
• Log P: -0.82667786
• 摩尔折射率: 81.1233 cm^3
• 极化性: 31.58908 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.76
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 1