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

• ChemBase编号: 627203
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)c1n(ccc1)C
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cccn1C
• InChI: InChI=1S/C18H26N4O4/c1-19-8-3-4-14(19)17(26)22-11-10-20(2)18(13-22)6-5-15(23)21(9-7-18)12-16(24)25/h3-4,8H,5-7,9-13H2,1-2H3,(H,24,25)
• InChIKey: RUWQAEUCZCDYFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -3.3831775
• 摩尔折射率: 96.2083 cm^3
• 极化性: 36.599148 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6188807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.380797
• LogD (pH = 7.4): -3.5334475

Provided by Chembridge

• Log P: -1.03
• LOG S: -2.27
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1