methyl 8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 375220
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)C(=O)OC
• InChI: InChI=1S/C24H33N3O4/c1-4-14-31-27-22(28)16-20(23(29)30-3)24(27)9-12-26(13-10-24)17-18-7-8-21-19(15-18)6-5-11-25(21)2/h4,7-8,15,20H,1,5-6,9-14,16-17H2,2-3H3
• InChIKey: CKZWLUFXKDQBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6119158
• LogD (pH = 7.4): 1.154884
• Log P: 2.3185146
• 摩尔折射率: 120.815 cm^3
• 极化性: 46.30675 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7