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

• ChemBase编号: 393226
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1c(OC)ccc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C25H30N2O5/c1-4-15-32-27-23(28)16-21(24(29)31-3)25(27)11-13-26(14-12-25)17-20-19-8-6-5-7-18(19)9-10-22(20)30-2/h4-10,21H,1,11-17H2,2-3H3
• InChIKey: ULEYNPLLXVAWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(2-methoxy-1-naphthyl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4133992
• LogD (pH = 7.4): 1.3122672
• Log P: 2.557819
• 摩尔折射率: 121.3892 cm^3
• 极化性: 48.616806 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: 3.15
• LOG S: -5.09
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8