2-{4-[(2-cyanophenyl)methyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 411199
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(C#N)cccc2)C)CC1)CC(=O)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C
• InChI: InChI=1S/C20H26N4O3/c1-22-10-11-23(13-17-5-3-2-4-16(17)12-21)15-20(22)7-6-18(25)24(9-8-20)14-19(26)27/h2-5H,6-11,13-15H2,1H3,(H,26,27)
• InChIKey: UKUDWLHDWYFKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7008011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1228359
• LogD (pH = 7.4): -2.1338418
• Log P: -2.1193926
• 摩尔折射率: 102.0678 cm^3
• 极化性: 39.423492 Å^3
• 极化表面积: 87.88 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: 1
• Log P: 0.35
• LOG S: -3.77
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 4