1-methyl-2-oxo-8-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 865234
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc3c(c(=O)[nH]1)scc3)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H20N4O4S/c1-20-13(22)8-10(16(24)25)17(20)3-5-21(6-4-17)9-12-18-11-2-7-26-14(11)15(23)19-12/h2,7,10H,3-6,8-9H2,1H3,(H,24,25)(H,18,19,23)
• InChIKey: UJDWOPROTKFKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6922824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.763993
• LogD (pH = 7.4): -3.8877323
• Log P: -2.673729
• 摩尔折射率: 96.3019 cm^3
• 极化性: 35.86209 Å^3
• 极化表面积: 102.31 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.36
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3