methyl 1-(benzyloxy)-8-[3-(5-methylfuran-2-yl)butyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 446469
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CCC(c1ccc(o1)C)C)OCc1ccccc1
• InChI: InChI=1S/C26H34N2O5/c1-19(23-10-9-20(2)33-23)11-14-27-15-12-26(13-16-27)22(25(30)31-3)17-24(29)28(26)32-18-21-7-5-4-6-8-21/h4-10,19,22H,11-18H2,1-3H3
• InChIKey: PWMRDNLBPZYYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-[3-(5-methylfuran-2-yl)butyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-[3-(5-methylfuran-2-yl)butyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-[3-(5-methyl-2-furyl)butyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15008548
• LogD (pH = 7.4): 1.5337352
• Log P: 2.92134
• 摩尔折射率: 125.4479 cm^3
• 极化性: 48.841164 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: 3.99
• LOG S: -5.92
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9