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

• ChemBase编号: 383404
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H30N2O4/c1-3-17-32-28-24(29)18-23(25(30)31-2)26(28)13-15-27(16-14-26)19-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h3-12,23H,1,13-19H2,2H3
• InChIKey: RRFZCHKVKNJICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-[(4-phenylphenyl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-[(4-phenylphenyl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(4-biphenylylmethyl)-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): 0.47112575
• LogD (pH = 7.4): 2.2163982
• Log P: 3.3732388
• 摩尔折射率: 123.612 cm^3
• 极化性: 49.553577 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.58
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8