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

• ChemBase编号: 364662
• 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)CCCc1ccccc1
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C22H32N2O4/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/h4-6,8-9,19H,3,7,10-17H2,1-2H3
• InChIKey: RSCAIGLHXDIEDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.86861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60288113
• LogD (pH = 7.4): 0.9816991
• Log P: 2.607324
• 摩尔折射率: 107.9417 cm^3
• 极化性: 42.4563 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.86
• 极化表面积: 59.08 Å^2