ethyl 4-{6-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 451750
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1c(=O)c3c(oc1)ccc(c3)C)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C27H35N3O5/c1-3-34-26(33)30-10-6-20(7-11-30)28-25(32)22-15-27(22)8-12-29(13-9-27)16-19-17-35-23-5-4-18(2)14-21(23)24(19)31/h4-5,14,17,20,22H,3,6-13,15-16H2,1-2H3,(H,28,32)
• InChIKey: GXOSKFKWCURLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(6-methyl-4-oxochromen-3-yl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.378431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.076894246
• LogD (pH = 7.4): 1.6072276
• Log P: 1.8494117
• 摩尔折射率: 132.6047 cm^3
• 极化性: 51.15222 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.16
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4