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

• ChemBase编号: 569787
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc[nH]c2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1nc[nH]c1
• InChI: InChI=1S/C16H25N5O3/c1-19-6-7-20(9-13-8-17-12-18-13)11-16(19)3-2-14(22)21(5-4-16)10-15(23)24/h8,12H,2-7,9-11H2,1H3,(H,17,18)(H,23,24)
• InChIKey: UDTLPKKBVZUECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -4.0123096
• 摩尔折射率: 88.7788 cm^3
• 极化性: 34.447205 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6470284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4896336
• LogD (pH = 7.4): -4.0014997

Provided by Chembridge

• Log P: -1.46
• LOG S: -1.71
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2