methyl 8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 561604
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(c(c1)O)OC)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H32N2O6/c1-35-26-10-8-20(16-25(26)32)18-30-13-11-29(12-14-30)24(28(34)36-2)17-27(33)31(29)37-19-21-7-9-22-5-3-4-6-23(22)15-21/h3-10,15-16,24,32H,11-14,17-19H2,1-2H3
• InChIKey: HCEBGUWDMKUWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3-hydroxy-4-methoxybenzyl)-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.855548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1344678
• LogD (pH = 7.4): 2.816132
• Log P: 3.247477
• 摩尔折射率: 138.82 cm^3
• 极化性: 55.36976 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.57
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 8