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

• ChemBase编号: 349206
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)cccn2)C(=O)OC
• InChI: InChI=1S/C23H27N3O4/c1-3-13-30-26-21(27)15-19(22(28)29-2)23(26)8-11-25(12-9-23)16-17-6-7-20-18(14-17)5-4-10-24-20/h3-7,10,14,19H,1,8-9,11-13,15-16H2,2H3
• InChIKey: WFZDOTGGJOZJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(quinolin-6-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(quinolin-6-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-(6-quinolinylmethyl)-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): -0.99534196
• LogD (pH = 7.4): 0.7715559
• Log P: 1.8836682
• 摩尔折射率: 112.3971 cm^3
• 极化性: 45.211273 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.78
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7