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

• ChemBase编号: 658805
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H28N4O4/c1-18-10-11-21(16(25)19-7-2-3-8-19)13-17(18)5-4-14(22)20(9-6-17)12-15(23)24/h2-13H2,1H3,(H,23,24)
• InChIKey: ZAEGNPJAPNLNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.593648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.941281
• LogD (pH = 7.4): -4.083743
• Log P: -3.943379
• 摩尔折射率: 92.0159 cm^3
• 极化性: 35.53636 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: 0.51
• LOG S: -2.21
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2