methyl 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 492481
• 分子式: C21H25ClN2O6
• 平均质量: 436.886
• 单一同位素质量: 436.14011421
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc2OCOc2cc1Cl)C(=O)OC
• InChI: InChI=1S/C21H25ClN2O6/c1-3-8-30-24-19(25)10-15(20(26)27-2)21(24)4-6-23(7-5-21)12-14-9-17-18(11-16(14)22)29-13-28-17/h3,9,11,15H,1,4-8,10,12-13H2,2H3
• InChIKey: FYESPWSONPHLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(6-chloro-2H-1,3-benzodioxol-5-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-2H-1,3-benzodioxol-5-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-1,3-benzodioxol-5-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): 0.1982183
• LogD (pH = 7.4): 1.7187395
• Log P: 1.9532917
• 摩尔折射率: 109.0475 cm^3
• 极化性: 43.039097 Å^3
• 极化表面积: 77.54 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: 2.59
• LOG S: -4.6
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7