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

• ChemBase编号: 735093
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1cocc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cocc1)OCCC(C)C
• InChI: InChI=1S/C20H30N2O5/c1-15(2)4-11-27-22-18(23)12-17(19(24)25-3)20(22)6-8-21(9-7-20)13-16-5-10-26-14-16/h5,10,14-15,17H,4,6-9,11-13H2,1-3H3
• InChIKey: VBECVBHKADNKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(furan-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(furan-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3-furylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86857
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.585369
• LogD (pH = 7.4): 1.1572907
• Log P: 1.7459273
• 摩尔折射率: 100.2487 cm^3
• 极化性: 39.43315 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.91
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8