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

• ChemBase编号: 591961
• 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(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccnc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C23H27N3O4/c1-3-14-30-26-21(27)15-19(22(28)29-2)23(26)9-12-25(13-10-23)16-17-8-11-24-20-7-5-4-6-18(17)20/h3-8,11,19H,1,9-10,12-16H2,2H3
• InChIKey: VQIVQAMCUHZJMM-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-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-(quinolin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-(4-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): -1.1592115
• LogD (pH = 7.4): 0.5405506
• Log P: 1.8836682
• 摩尔折射率: 112.3971 cm^3
• 极化性: 45.21202 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