methyl 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 771168
• 分子式: C22H28N2O7
• 平均质量: 432.46692
• 单一同位素质量: 432.18965125
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)C(=O)OC
• InChI: InChI=1S/C22H28N2O7/c1-3-31-24-20(26)13-16(21(27)28-2)22(24)8-10-23(11-9-22)19(25)7-5-15-4-6-17-18(12-15)30-14-29-17/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3
• InChIKey: FAPDYNLPQYSGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7561347
• LogD (pH = 7.4): 0.7561348
• Log P: 0.7561348
• 摩尔折射率: 108.8101 cm^3
• 极化性: 42.946045 Å^3
• 极化表面积: 94.61 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: 1.96
• LOG S: -4.03
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7