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

• ChemBase编号: 669884
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1ncsc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cscn1)C
• InChI: InChI=1S/C14H19N3O3S/c1-16-12(18)6-11(13(19)20)14(16)2-4-17(5-3-14)7-10-8-21-9-15-10/h8-9,11H,2-7H2,1H3,(H,19,20)
• InChIKey: XCYPOQPGTWTPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9359457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1018937
• LogD (pH = 7.4): -3.547081
• Log P: -3.1145253
• 摩尔折射率: 77.88 cm^3
• 极化性: 30.246367 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: -0.46
• LOG S: -2.37
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3