2-(2-chlorophenyl)-2-hydroxy-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase编号: 660833
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCNCC2)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C18H26ClN3O2/c1-21-11-4-12-22(13-18(21)7-9-20-10-8-18)17(24)16(23)14-5-2-3-6-15(14)19/h2-3,5-6,16,20,23H,4,7-13H2,1H3
• InChIKey: VNVKNLDJQHFJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-hydroxy-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-2-hydroxy-1-{7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• 别名: 1-(2-chlorophenyl)-2-(7-methyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.247785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.126399
• LogD (pH = 7.4): -1.9979101
• Log P: 0.61489606
• 摩尔折射率: 96.0857 cm^3
• 极化性: 37.719913 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2