2-[1-methyl-10-oxo-4-(piperidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase编号: 438916
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H30N4O4/c1-19-11-12-22(17(26)20-8-3-2-4-9-20)14-18(19)6-5-15(23)21(10-7-18)13-16(24)25/h2-14H2,1H3,(H,24,25)
• InChIKey: YAOGURNOKHMLOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5936558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4967124
• LogD (pH = 7.4): -3.6391747
• Log P: -3.4988103
• 摩尔折射率: 96.6169 cm^3
• 极化性: 37.3657 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.79
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2