methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 363287
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)C(CC(=O)N2OCc1ccc2c(c1)cccc2)C(=O)OC
• InChI: InChI=1S/C29H36N4O4/c1-3-4-9-26-30-18-24(31-26)19-32-14-12-29(13-15-32)25(28(35)36-2)17-27(34)33(29)37-20-21-10-11-22-7-5-6-8-23(22)16-21/h5-8,10-11,16,18,25H,3-4,9,12-15,17,19-20H2,1-2H3,(H,30,31)
• InChIKey: NPVLLPVPCFGJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.286647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7535981
• LogD (pH = 7.4): 3.1578436
• Log P: 3.3844533
• 摩尔折射率: 141.0781 cm^3
• 极化性: 56.35166 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.6
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 10