methyl 8-[(5-acetamidothiophen-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 504797
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1sc(NC(=O)C)cc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(s1)NC(=O)C)C(=O)OC
• InChI: InChI=1S/C20H27N3O5S/c1-4-11-28-23-18(25)12-16(19(26)27-3)20(23)7-9-22(10-8-20)13-15-5-6-17(29-15)21-14(2)24/h4-6,16H,1,7-13H2,2-3H3,(H,21,24)
• InChIKey: GJEHOQLDEQVRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(5-acetamidothiophen-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-[(5-acetamidothiophen-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-{[5-(acetylamino)-2-thienyl]methyl}-1-(allyloxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.17594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3114756
• LogD (pH = 7.4): 0.4355337
• Log P: 1.0426012
• 摩尔折射率: 109.3886 cm^3
• 极化性: 42.23368 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -3.02
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8