methyl 1-(2-methoxyethoxy)-2-oxo-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 341988
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)C(=O)OC
• InChI: InChI=1S/C23H36N2O5/c1-17(2)19-7-5-18(6-8-19)16-24-11-9-23(10-12-24)20(22(27)29-4)15-21(26)25(23)30-14-13-28-3/h5,19-20H,1,6-16H2,2-4H3/t19-,20?/m1/s1
• InChIKey: FDVUNRCNKLNYOK-FIWHBWSRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-(2-methoxyethoxy)-2-oxo-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): -1.305764
• LogD (pH = 7.4): 0.41458204
• Log P: 1.6809336
• 摩尔折射率: 115.7377 cm^3
• 极化性: 45.322525 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: 3.19
• LOG S: -4.99
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9