2-oxo-8-[(thiophen-2-ylmethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 760993
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1sccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCc1cccs1)C(=O)O
• InChI: InChI=1S/C15H19N3O4S/c19-12-8-11(13(20)21)15(17-12)3-5-18(6-4-15)14(22)16-9-10-2-1-7-23-10/h1-2,7,11H,3-6,8-9H2,(H,16,22)(H,17,19)(H,20,21)
• InChIKey: UMJMZSZJJQWJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-[(thiophen-2-ylmethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-[(thiophen-2-ylmethyl)carbamoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-{[(2-thienylmethyl)amino]carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.03456
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.972336
• LogD (pH = 7.4): -3.6349173
• Log P: -0.49600312
• 摩尔折射率: 83.0316 cm^3
• 极化性: 32.004864 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.49
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3