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

• ChemBase编号: 577817
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1oc(cc1)CO)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(o1)CO)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N2O6/c1-33-26(32)24-15-25(31)29(34-18-19-6-7-20-4-2-3-5-21(20)14-19)27(24)10-12-28(13-11-27)16-22-8-9-23(17-30)35-22/h2-9,14,24,30H,10-13,15-18H2,1H3
• InChIKey: VKCDFMQKYUHWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-{[5-(hydroxymethyl)-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: 13.726008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39153808
• LogD (pH = 7.4): 1.3473643
• Log P: 1.9216115
• 摩尔折射率: 129.4602 cm^3
• 极化性: 51.571213 Å^3
• 极化表面积: 92.45 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.53
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 8