methyl 8-[(6-methylpyridin-2-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 481347
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(n1)C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N3O4/c1-20-6-5-9-24(29-20)18-30-14-12-28(13-15-30)25(27(33)34-2)17-26(32)31(28)35-19-21-10-11-22-7-3-4-8-23(22)16-21/h3-11,16,25H,12-15,17-19H2,1-2H3
• InChIKey: SPQRFJUEYJNRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(6-methylpyridin-2-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(6-methylpyridin-2-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(6-methyl-2-pyridinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9733343
• LogD (pH = 7.4): 2.479606
• Log P: 2.7038832
• 摩尔折射率: 132.2883 cm^3
• 极化性: 53.118847 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.04
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7