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

• ChemBase编号: 483716
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C)C
• InChI: InChI=1S/C18H27N3O3S/c1-4-14-16(25-12(2)19-14)10-21-11-18(9-15(21)17(23)24)5-7-20(8-6-18)13(3)22/h15H,4-11H2,1-3H3,(H,23,24)
• InChIKey: AVMQXNYLSJONJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3723772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.760034
• LogD (pH = 7.4): -1.761266
• Log P: -1.7598443
• 摩尔折射率: 96.289 cm^3
• 极化性: 37.40668 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.78
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4