methyl 1-(3-methylbutoxy)-8-(5-methylhex-5-en-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 526820
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)C(CCC(=C)C)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C(CCC(=C)C)C)OCCC(C)C
• InChI: InChI=1S/C22H38N2O4/c1-16(2)7-8-18(5)23-12-10-22(11-13-23)19(21(26)27-6)15-20(25)24(22)28-14-9-17(3)4/h17-19H,1,7-15H2,2-6H3
• InChIKey: FFAMSYKWWABGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-methylbutoxy)-8-(5-methylhex-5-en-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(3-methylbutoxy)-8-(5-methylhex-5-en-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(1,4-dimethyl-4-penten-1-yl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86857
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3573392
• LogD (pH = 7.4): 0.9891701
• Log P: 3.0056248
• 摩尔折射率: 110.3422 cm^3
• 极化性: 43.7454 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10