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

• ChemBase编号: 741778
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccccc1OC)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H32N2O5/c1-34-26-10-6-5-9-24(26)19-30-15-13-29(14-16-30)25(28(33)35-2)18-27(32)31(29)36-20-21-11-12-22-7-3-4-8-23(22)17-21/h3-12,17,25H,13-16,18-20H2,1-2H3
• InChIKey: HSVFTFLPQHBUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2-methoxybenzyl)-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): 1.0856253
• LogD (pH = 7.4): 2.8495774
• Log P: 3.5510423
• 摩尔折射率: 136.8391 cm^3
• 极化性: 54.76947 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -6.26
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8