methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 681306
• 分子式: C24H40N2O5
• 平均质量: 436.5848
• 单一同位素质量: 436.29372239
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC2)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)CCC1=C(C)CCCC1(C)C)C(=O)OC
• InChI: InChI=1S/C24H40N2O5/c1-18-7-6-9-23(2,3)19(18)8-12-25-13-10-24(11-14-25)20(22(28)30-5)17-21(27)26(24)31-16-15-29-4/h20H,6-17H2,1-5H3
• InChIKey: WOYAHAKFADLTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2532641
• LogD (pH = 7.4): 0.040323604
• Log P: 2.1290612
• 摩尔折射率: 120.3227 cm^3
• 极化性: 47.40447 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -6.05
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9