methyl 8-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 579352
• 分子式: C23H25ClN2O6
• 平均质量: 460.9074
• 单一同位素质量: 460.14011421
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(=O)c3c(oc1)ccc(c3)Cl)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1coc2c(c1=O)cc(cc2)Cl)C(=O)OC
• InChI: InChI=1S/C23H25ClN2O6/c1-3-10-32-26-20(27)12-18(22(29)30-2)23(26)6-8-25(9-7-23)13-15-14-31-19-5-4-16(24)11-17(19)21(15)28/h3-5,11,14,18H,1,6-10,12-13H2,2H3
• InChIKey: XBVIZZRJSUZKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(6-chloro-4-oxochromen-3-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.529758
• LogD (pH = 7.4): 1.7976468
• Log P: 1.908422
• 摩尔折射率: 117.8266 cm^3
• 极化性: 45.834652 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.0
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 7