methyl 8-{[2-(furan-2-yl)phenyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 594862
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccccc1c1ccco1)C(=O)OC
• InChI: InChI=1S/C22H26N2O5/c1-27-21(26)18-14-20(25)24(28-2)22(18)9-11-23(12-10-22)15-16-6-3-4-7-17(16)19-8-5-13-29-19/h3-8,13,18H,9-12,14-15H2,1-2H3
• InChIKey: HRMNIHAJMJAPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[2-(furan-2-yl)phenyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[2-(furan-2-yl)phenyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[2-(2-furyl)benzyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2489258
• LogD (pH = 7.4): 0.48310107
• Log P: 1.7022357
• 摩尔折射率: 106.8402 cm^3
• 极化性: 42.976192 Å^3
• 极化表面积: 72.22 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: 0
• Log P: 2.24
• LOG S: -4.02
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6