methyl 1-methoxy-2-oxo-8-(3-phenylpropyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 318600
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C20H28N2O4/c1-25-19(24)17-15-18(23)22(26-2)20(17)10-13-21(14-11-20)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: FKYWUDOVZIJMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-(3-phenylpropyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-(3-phenylpropyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-(3-phenylpropyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4822116
• LogD (pH = 7.4): 0.10236863
• Log P: 1.7279936
• 摩尔折射率: 98.6691 cm^3
• 极化性: 38.778713 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: 2.25
• LOG S: -3.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7