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

• ChemBase编号: 774489
• 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)Cc2ncc[nH]2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C16H25N5O3/c1-19-8-9-20(10-13-17-5-6-18-13)12-16(19)3-2-14(22)21(7-4-16)11-15(23)24/h5-6H,2-4,7-12H2,1H3,(H,17,18)(H,23,24)
• InChIKey: WNROTIKSXPSQOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7187068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.51265
• LogD (pH = 7.4): -4.0130277
• Log P: -4.023618
• 摩尔折射率: 88.628 cm^3
• 极化性: 34.447968 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.34
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4