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

• ChemBase编号: 526401
• 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(C(C)C)CCC2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)CCCN2C(C)C)C(=O)OC
• InChI: InChI=1S/C26H37N3O4/c1-5-15-33-29-24(30)17-22(25(31)32-4)26(29)10-13-27(14-11-26)18-20-8-9-23-21(16-20)7-6-12-28(23)19(2)3/h5,8-9,16,19,22H,1,6-7,10-15,17-18H2,2-4H3
• InChIKey: FLXDOTLRZOXYNF-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-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1-isopropyl-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-isopropyl-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): 0.1299019
• LogD (pH = 7.4): 1.931054
• Log P: 3.0918975
• 摩尔折射率: 129.9824 cm^3
• 极化性: 49.98544 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.39
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8