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

• ChemBase编号: 494787
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C22H30N2O4/c1-3-16-28-24-20(25)17-19(21(26)27-2)22(24)11-14-23(15-12-22)13-7-10-18-8-5-4-6-9-18/h3-6,8-9,19H,1,7,10-17H2,2H3
• InChIKey: NGYZVPBQCBXKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-(3-phenylpropyl)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-(3-phenylpropyl)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-(3-phenylpropyl)-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): -0.75096154
• LogD (pH = 7.4): 0.83361876
• Log P: 2.4592433
• 摩尔折射率: 107.8318 cm^3
• 极化性: 42.21332 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.65
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9