methyl 8-[(4-ethylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 332340
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)CC)C(=O)OC
• InChI: InChI=1S/C22H32N2O4/c1-4-14-28-24-20(25)15-19(21(26)27-3)22(24)10-12-23(13-11-22)16-18-8-6-17(5-2)7-9-18/h6-9,19H,4-5,10-16H2,1-3H3
• InChIKey: GYKNIPGPCIYPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(4-ethylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-ethylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(4-ethylbenzyl)-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.008814043
• LogD (pH = 7.4): 1.7694452
• Log P: 2.8320842
• 摩尔折射率: 108.2279 cm^3
• 极化性: 42.451675 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: 3.23
• LOG S: -4.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8