methyl 8-(naphthalen-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 398088
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)cccc2)C(=O)OC
• InChI: InChI=1S/C24H28N2O4/c1-3-14-30-26-22(27)16-21(23(28)29-2)24(26)10-12-25(13-11-24)17-18-8-9-19-6-4-5-7-20(19)15-18/h3-9,15,21H,1,10-14,16-17H2,2H3
• InChIKey: VRNSZUNWKKFYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(naphthalen-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(naphthalen-2-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(2-naphthylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26636252
• LogD (pH = 7.4): 1.4556886
• Log P: 2.7154903
• 摩尔折射率: 114.926 cm^3
• 极化性: 46.104633 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: 3.23
• LOG S: -4.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7