1,4-dimethyl-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 846937
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C18H30N4O2/c1-14(2)11-15-12-16(19-24-15)17(23)22-7-5-18(6-8-22)13-20(3)9-10-21(18)4/h12,14H,5-11,13H2,1-4H3
• InChIKey: HIWTYLUFSUIZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(5-isobutylisoxazol-3-yl)carbonyl]-1,4-dimethyl-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): -1.8953072
• LogD (pH = 7.4): -0.269058
• Log P: 1.2729999
• 摩尔折射率: 96.2139 cm^3
• 极化性: 36.460247 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 0.19
• LOG S: -3.11
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3