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

• ChemBase编号: 384222
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(N(CCC2)CCC)cc1
• Canonical SMILES: CCCN1CCCc2c1ccc(c2)CN1CCC2(CC1)C(CC(=O)N2OCC=C)C(=O)OC
• InChI: InChI=1S/C26H37N3O4/c1-4-12-28-13-6-7-21-17-20(8-9-23(21)28)19-27-14-10-26(11-15-27)22(25(31)32-3)18-24(30)29(26)33-16-5-2/h5,8-9,17,22H,2,4,6-7,10-16,18-19H2,1,3H3
• InChIKey: QFTMOLNONGJOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-[(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-[(1-propyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-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): 0.2118134
• LogD (pH = 7.4): 2.0350451
• Log P: 3.197845
• 摩尔折射率: 130.0876 cm^3
• 极化性: 49.98556 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.54
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9