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

• ChemBase编号: 495860
• 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(Cc2c(cc(c(c2)OC)OC)Cl)CC1
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCCNC3=O)c(cc1OC)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-22-14-8-12(13(18)9-15(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: VUPYSLGKNXMZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.203866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76109374
• LogD (pH = 7.4): 1.0119317
• Log P: 1.9315777
• 摩尔折射率: 90.0481 cm^3
• 极化性: 35.105717 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: 1.48
• LOG S: -2.94
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4