methyl 8-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 331811
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(o1)CC)OCCC(C)C
• InChI: InChI=1S/C22H34N2O5/c1-5-17-6-7-18(29-17)15-23-11-9-22(10-12-23)19(21(26)27-4)14-20(25)24(22)28-13-8-16(2)3/h6-7,16,19H,5,8-15H2,1-4H3
• InChIKey: QVNCBQVNGIKXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(5-ethyl-2-furyl)methyl]-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): -0.10439551
• LogD (pH = 7.4): 1.6624527
• Log P: 2.3880122
• 摩尔折射率: 109.7999 cm^3
• 极化性: 43.028538 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.96
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9