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

• ChemBase编号: 851837
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N2O4/c1-23-11-9-22(10-12-23)19(21(26)27-2)14-20(25)24(22)28-15-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,19H,9-12,14-15H2,1-2H3
• InChIKey: PEVSVOOEERWKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.75

JChem

• 摩尔折射率: 105.7633 cm^3
• 极化性: 42.656055 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73365
• LogD (pH = 7.4): 1.0380987
• Log P: 1.9842404