methyl 8-(furan-3-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 554013
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1cocc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1cocc1)C(=O)OC
• InChI: InChI=1S/C16H22N2O5/c1-21-15(20)13-9-14(19)18(22-2)16(13)4-6-17(7-5-16)10-12-3-8-23-11-12/h3,8,11,13H,4-7,9-10H2,1-2H3
• InChIKey: KRIPODYHWUOLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(furan-3-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(furan-3-ylmethyl)-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3-furylmethyl)-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): -2.1962872
• LogD (pH = 7.4): -0.4536275
• Log P: 0.1350092
• 摩尔折射率: 81.8265 cm^3
• 极化性: 32.10829 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.14
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5