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

• ChemBase编号: 382269
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: N1(Cc2ccccc2)CCC2(OC(CNC(=O)CCc3cc(c(cc3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(CCC(=O)NCC2CCC3(O2)CCN(CC3)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C27H36N2O4/c1-31-24-10-8-21(18-25(24)32-2)9-11-26(30)28-19-23-12-13-27(33-23)14-16-29(17-15-27)20-22-6-4-3-5-7-22/h3-8,10,18,23H,9,11-17,19-20H2,1-2H3,(H,28,30)
• InChIKey: NMSRQEJAEYEZRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2378752
• LogD (pH = 7.4): 1.948409
• Log P: 3.2505906
• 摩尔折射率: 129.8199 cm^3
• 极化性: 50.866108 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.17
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7