methyl 8-(cyclohex-3-en-1-ylmethyl)-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 466151
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)CC1CCC=CC1)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-21-10-6-9-20(15-21)18-32-27-23(28)16-22(24(29)31-2)25(27)11-13-26(14-12-25)17-19-7-4-3-5-8-19/h3-4,6,9-10,15,19,22H,5,7-8,11-14,16-18H2,1-2H3
• InChIKey: LWRYQLGDFVXPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(cyclohex-3-en-1-ylmethyl)-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(cyclohex-3-en-1-ylmethyl)-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(3-cyclohexen-1-ylmethyl)-1-[(3-methoxybenzyl)oxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857111
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8159259
• LogD (pH = 7.4): 0.40053228
• Log P: 2.589454
• 摩尔折射率: 122.6379 cm^3
• 极化性: 47.76363 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: 3.64
• LOG S: -5.53
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8