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

• ChemBase编号: 569519
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1sccc1C)C(=O)OC
• InChI: InChI=1S/C19H26N2O4S/c1-4-10-25-21-17(22)12-15(18(23)24-3)19(21)6-8-20(9-7-19)13-16-14(2)5-11-26-16/h4-5,11,15H,1,6-10,12-13H2,2-3H3
• InChIKey: YSMXFBLEUANNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3-methylthiophen-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-[(3-methylthiophen-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-[(3-methyl-2-thienyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9136487
• LogD (pH = 7.4): 0.7729542
• Log P: 2.1523163
• 摩尔折射率: 100.4069 cm^3
• 极化性: 39.053726 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7