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

• ChemBase编号: 572868
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cnc(s1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C22H27N3O4S/c1-3-29-25-19(26)13-18(21(27)28-2)22(25)9-11-24(12-10-22)15-17-14-23-20(30-17)16-7-5-4-6-8-16/h4-8,14,18H,3,9-13,15H2,1-2H3
• InChIKey: NUXKSYVZRNZIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-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: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38852546
• LogD (pH = 7.4): 1.3832802
• Log P: 2.1675742
• 摩尔折射率: 124.1558 cm^3
• 极化性: 45.07432 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: 2.73
• LOG S: -4.66
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7