1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-ethylbutan-1-one

• ChemBase编号: 362799
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(onc1C)C)CN1CC2(N(CC1)C)CCN(C(=O)C(CC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(CCN2C)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C21H36N4O2/c1-6-18(7-2)20(26)25-10-8-21(9-11-25)15-24(13-12-23(21)5)14-19-16(3)22-27-17(19)4/h18H,6-15H2,1-5H3
• InChIKey: DOKUEESWPMJRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-ethylbutan-1-one
• IUPAC传统名: 1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-ethylbutan-1-one
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-9-(2-ethylbutanoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0365654
• LogD (pH = 7.4): 0.72797596
• Log P: 1.7673677
• 摩尔折射率: 109.8493 cm^3
• 极化性: 42.102222 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5