2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetic acid

• ChemBase编号: 771167
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: C12(N(CCN(C1)CC(=O)O)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)O
• InChI: InChI=1S/C14H25N3O3/c1-3-17-7-6-14(5-4-12(17)18)11-16(10-13(19)20)9-8-15(14)2/h3-11H2,1-2H3,(H,19,20)
• InChIKey: CRPNKDFMVKROEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetic acid
• IUPAC传统名: {9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetic acid
• 别名: (9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2797602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.350114
• LogD (pH = 7.4): -3.3453596
• Log P: -3.34245
• 摩尔折射率: 76.4822 cm^3
• 极化性: 29.860178 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 0.26
• LOG S: -4.87
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3