methyl 8-(3-methylbut-2-en-1-yl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 583459
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(CC2)CC=C(C)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CC=C(C)C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H32N2O4/c1-19(2)10-13-27-14-11-26(12-15-27)23(25(30)31-3)17-24(29)28(26)32-18-20-8-9-21-6-4-5-7-22(21)16-20/h4-10,16,23H,11-15,17-18H2,1-3H3
• InChIKey: RYYGMYSEWIANFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(3-methylbut-2-en-1-yl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(3-methylbut-2-en-1-yl)-1-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3-methyl-2-buten-1-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6044785
• LogD (pH = 7.4): 2.374609
• Log P: 3.3454866
• 摩尔折射率: 124.8815 cm^3
• 极化性: 49.79044 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7