methyl 8-[(5-methylfuran-2-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 516064
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(o1)C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N2O5/c1-19-7-10-23(34-19)17-28-13-11-27(12-14-28)24(26(31)32-2)16-25(30)29(27)33-18-20-8-9-21-5-3-4-6-22(21)15-20/h3-10,15,24H,11-14,16-18H2,1-2H3
• InChIKey: AXZYISCJUKGPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(5-methylfuran-2-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(5-methylfuran-2-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(5-methyl-2-furyl)methyl]-1-(2-naphthylmethoxy)-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): 0.4498377
• LogD (pH = 7.4): 2.2190511
• Log P: 2.9685216
• 摩尔折射率: 127.9165 cm^3
• 极化性: 50.876396 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.82
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7