2-(3,4-dimethoxyphenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 659702
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: N1(Cc2c(C)cccc2)CCC2(OC(CNC(=O)Cc3cc(c(cc3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C27H36N2O4/c1-20-6-4-5-7-22(20)19-29-14-12-27(13-15-29)11-10-23(33-27)18-28-26(30)17-21-8-9-24(31-2)25(16-21)32-3/h4-9,16,23H,10-15,17-19H2,1-3H3,(H,28,30)
• InChIKey: GLZYSHOMEPIGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-({8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-{[8-(2-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.372574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33300534
• LogD (pH = 7.4): 2.0534434
• Log P: 3.3194435
• 摩尔折射率: 130.2601 cm^3
• 极化性: 50.78743 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.2
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6