ethyl 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}amino)propanoate

• ChemBase编号: 407607
• 分子式: C16H30N4O3
• 平均质量: 326.4344
• 单一同位素质量: 326.23179084
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)NC(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(NC(=O)N1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C16H30N4O3/c1-5-23-14(21)13(2)17-15(22)20-8-6-16(7-9-20)12-18(3)10-11-19(16)4/h13H,5-12H2,1-4H3,(H,17,22)
• InChIKey: FAXJYTFAVMBZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonylamino}propanoate
• 别名: ethyl N-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]alaninate

理论计算性质

JChem

• Acid pKa: 15.023942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5351663
• LogD (pH = 7.4): -1.9255722
• Log P: -0.34566167
• 摩尔折射率: 89.3197 cm^3
• 极化性: 34.927006 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.26
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4