3,7-dimethyl-11-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 506260
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)12-16-13-17(25-20-16)18(24)23-9-5-8-22(4)19(14-23)6-10-21(3)11-7-19/h13,15H,5-12,14H2,1-4H3
• InChIKey: ZMYVTHNVKTYARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(3-isobutylisoxazol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2803483
• LogD (pH = 7.4): -0.7099252
• Log P: 0.9769327
• 摩尔折射率: 100.8735 cm^3
• 极化性: 38.29656 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: 1.21
• LOG S: -2.77
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3