ethyl 2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}amino)propanoate

• ChemBase编号: 669857
• 分子式: C16H28N4O4
• 平均质量: 340.41792
• 单一同位素质量: 340.2110554
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)NC(C(=O)OCC)C)CC2
• Canonical SMILES: CCOC(=O)C(NC(=O)N1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C16H28N4O4/c1-4-24-13(21)12(2)18-15(23)20-10-6-16(7-11-20)14(22)17-8-5-9-19(16)3/h12H,4-11H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: RSVHTFBCBDITCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 2-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carbonylamino}propanoate
• 别名: ethyl N-[(7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodec-3-yl)carbonyl]alaninate

理论计算性质

JChem

• Acid pKa: 13.98995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.305499
• LogD (pH = 7.4): -1.5946728
• Log P: -1.1052513
• 摩尔折射率: 89.1197 cm^3
• 极化性: 34.662712 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.25
• LOG S: -3.21
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4