methyl 2-oxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 533496
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cnc(s1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C23H27N3O4S/c1-3-13-30-26-20(27)14-19(22(28)29-2)23(26)9-11-25(12-10-23)16-18-15-24-21(31-18)17-7-5-4-6-8-17/h3-8,15,19H,1,9-14,16H2,2H3
• InChIKey: XWZRSXOJTDLCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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): -0.0140834525
• LogD (pH = 7.4): 1.7577221
• Log P: 2.542016
• 摩尔折射率: 128.5699 cm^3
• 极化性: 46.66708 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 3.02
• LOG S: -5.0
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8