8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 498760
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1sc(nc1CC)C)CC2
• Canonical SMILES: CCc1nc(sc1CN1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-12-13(23-10(2)17-12)9-19-6-4-16(5-7-19)11(15(21)22)8-14(20)18-16/h11H,3-9H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: PRBVZHTVCUDQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -2.528707
• Log P: -2.5073402
• 摩尔折射率: 86.9487 cm^3
• 极化性: 33.74577 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9656718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.513726

Provided by Chembridge

• Log P: 0.14
• LOG S: -3.09
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2