2,2-dimethylpropyl 7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

• ChemBase编号: 497111
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)OCC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)OCC(C)(C)C
• InChI: InChI=1S/C16H29N3O3/c1-15(2,3)12-22-14(21)19-10-6-16(7-11-19)13(20)17-8-5-9-18(16)4/h5-12H2,1-4H3,(H,17,20)
• InChIKey: SQIHVLPACJOIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• 别名: 2,2-dimethylpropyl 7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.935121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4034773
• LogD (pH = 7.4): 0.27567184
• Log P: 0.6967638
• 摩尔折射率: 85.216 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3