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

• ChemBase编号: 454863
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1nc(sc1)C(C)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1csc(n1)C(C)C)C(=O)OC
• InChI: InChI=1S/C19H27N3O5S/c1-5-27-22-15(23)10-13(18(25)26-4)19(22)6-8-21(9-7-19)17(24)14-11-28-16(20-14)12(2)3/h11-13H,5-10H2,1-4H3
• InChIKey: IBTNCBATJMJNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-(2-isopropyl-1,3-thiazole-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-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): 1.1193955
• LogD (pH = 7.4): 1.1193973
• Log P: 1.1193973
• 摩尔折射率: 102.8693 cm^3
• 极化性: 39.856785 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.79
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6