2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 366670
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(c(c(c2)OC)OC)Cl)CC1
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C17H23ClN2O3/c1-22-14-9-12(8-13(18)15(14)23-2)10-20-7-5-17(11-20)4-3-6-19-16(17)21/h8-9H,3-7,10-11H2,1-2H3,(H,19,21)
• InChIKey: AAJGENADCAHBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-chloro-4,5-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.207586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79540414
• LogD (pH = 7.4): 0.9757589
• Log P: 1.9315777
• 摩尔折射率: 90.0481 cm^3
• 极化性: 35.12781 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4