2-acetyl-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 486915
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncsc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ncsc1
• InChI: InChI=1S/C15H21N3O3S/c1-11(19)18-9-15(6-13(18)14(20)21)2-4-17(5-3-15)7-12-8-22-10-16-12/h8,10,13H,2-7,9H2,1H3,(H,20,21)
• InChIKey: BINDXTVOBZSJGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3292367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7501001
• LogD (pH = 7.4): -3.0260842
• Log P: -2.7512517
• 摩尔折射率: 82.3236 cm^3
• 极化性: 32.073532 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.22
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3