4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 766745
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H28N4O3/c1-13-15(14(2)25-20-13)4-5-17(24)22-11-10-21(3)18(12-22)7-6-16(23)19-9-8-18/h4-12H2,1-3H3,(H,19,23)
• InChIKey: JAJONQOJQVNZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.18403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9400284
• LogD (pH = 7.4): -1.1753962
• Log P: -0.46906996
• 摩尔折射率: 95.5296 cm^3
• 极化性: 36.302807 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.98
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3