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

• ChemBase编号: 389235
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(n1)C)C(=O)OC
• InChI: InChI=1S/C20H27N3O4/c1-4-12-27-23-18(24)13-17(19(25)26-3)20(23)8-10-22(11-9-20)14-16-7-5-6-15(2)21-16/h4-7,17H,1,8-14H2,2-3H3
• InChIKey: GVRFFVLEOPTLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(6-methylpyridin-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(6-methyl-2-pyridinyl)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): -1.0093657
• LogD (pH = 7.4): 0.49690586
• Log P: 0.7211831
• 摩尔折射率: 100.3882 cm^3
• 极化性: 39.48764 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: 0.97
• LOG S: -1.45
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7