methyl 8-(2-benzyl-1,3-thiazole-4-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 348784
• 分子式: C23H27N3O5S
• 平均质量: 457.54258
• 单一同位素质量: 457.16714198
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1nc(sc1)Cc1ccccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1csc(n1)Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C23H27N3O5S/c1-3-31-26-20(27)14-17(22(29)30-2)23(26)9-11-25(12-10-23)21(28)18-15-32-19(24-18)13-16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3
• InChIKey: XVAXZOMCLIIZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2-benzyl-1,3-thiazole-4-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2-benzyl-1,3-thiazole-4-carbonyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7102138
• LogD (pH = 7.4): 1.710215
• Log P: 1.710215
• 摩尔折射率: 118.3898 cm^3
• 极化性: 45.705368 Å^3
• 极化表面积: 89.04 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: 1.18
• LOG S: -3.54
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7