methyl 8-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 860627
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)C1Cc3c(OC1)cccc3)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)C1COc2c(C1)cccc2)C(=O)OC
• InChI: InChI=1S/C21H26N2O6/c1-27-20(26)16-12-18(24)23(28-2)21(16)7-9-22(10-8-21)19(25)15-11-14-5-3-4-6-17(14)29-13-15/h3-6,15-16H,7-13H2,1-2H3
• InChIKey: BTUYQXPRSHVHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3992142
• LogD (pH = 7.4): 0.39921433
• Log P: 0.39921433
• 摩尔折射率: 102.8457 cm^3
• 极化性: 40.400276 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.27
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4