4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid

• ChemBase编号: 430546
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(N(CCN(C1)Cc1ccc(C(=O)O)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-3-23-11-10-20(9-8-18(23)24)15-22(13-12-21(20)2)14-16-4-6-17(7-5-16)19(25)26/h4-7H,3,8-15H2,1-2H3,(H,25,26)
• InChIKey: KFYJEWMNWKIFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid
• IUPAC传统名: 4-({9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)benzoic acid
• 别名: 4-[(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]benzoic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.44505
• Log P: -1.4399803
• 摩尔折射率: 102.2664 cm^3
• 极化性: 39.39405 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.0086398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4485842

Provided by Chembridge

• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1