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

• ChemBase编号: 563690
• 分子式: C31H31N3O4
• 平均质量: 509.59554
• 单一同位素质量: 509.23145649
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc2c1cccn2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H31N3O4/c1-37-30(36)27-19-29(35)34(38-21-22-11-12-23-6-2-3-7-24(23)18-22)31(27)13-16-33(17-14-31)20-25-8-4-10-28-26(25)9-5-15-32-28/h2-12,15,18,27H,13-14,16-17,19-21H2,1H3
• InChIKey: YERLSQDPXZXBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(naphthalen-2-ylmethoxy)-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(naphthalen-2-ylmethoxy)-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-naphthylmethoxy)-2-oxo-8-(5-quinolinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78337574
• LogD (pH = 7.4): 2.4626188
• Log P: 3.8663683
• 摩尔折射率: 144.2972 cm^3
• 极化性: 58.90094 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -7.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7