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

• ChemBase编号: 752143
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)C1CCCCCC1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C1CCCCCC1)C(=O)OC
• InChI: InChI=1S/C20H32N2O4/c1-3-14-26-22-18(23)15-17(19(24)25-2)20(22)10-12-21(13-11-20)16-8-6-4-5-7-9-16/h3,16-17H,1,4-15H2,2H3
• InChIKey: NQDJTYXKXMYKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-cycloheptyl-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-cycloheptyl-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-cycloheptyl-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): -1.1799378
• LogD (pH = 7.4): -0.04822386
• Log P: 2.2453797
• 摩尔折射率: 99.4784 cm^3
• 极化性: 39.344345 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.58
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6