N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 317724
• 分子式: C24H34N2O6
• 平均质量: 446.53656
• 单一同位素质量: 446.24168682
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3cc(c(c(c3)OC)OC)OC)CC2)CC1)C1CC1
• Canonical SMILES: COc1cc(CC(=O)NCC2CCC3(O2)CCN(CC3)C(=O)C2CC2)cc(c1OC)OC
• InChI: InChI=1S/C24H34N2O6/c1-29-19-12-16(13-20(30-2)22(19)31-3)14-21(27)25-15-18-6-7-24(32-18)8-10-26(11-9-24)23(28)17-4-5-17/h12-13,17-18H,4-11,14-15H2,1-3H3,(H,25,27)
• InChIKey: NZBUJPNCBBJRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.116544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9305679
• LogD (pH = 7.4): 0.93056816
• Log P: 0.9305682
• 摩尔折射率: 118.7399 cm^3
• 极化性: 46.47819 Å^3
• 极化表面积: 86.33 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.77
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5