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

• ChemBase编号: 470825
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C17H22N4O3S/c1-20-10-17(8-12(20)16(23)24)3-5-21(6-4-17)9-13-18-11-2-7-25-14(11)15(22)19-13/h2,7,12H,3-6,8-10H2,1H3,(H,23,24)(H,18,19,22)
• InChIKey: DOPFYTNRGOITAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6711948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6962051
• LogD (pH = 7.4): -2.1010284
• Log P: -2.1194441
• 摩尔折射率: 96.4743 cm^3
• 极化性: 36.09808 Å^3
• 极化表面积: 85.24 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: 0.41
• LOG S: -4.26
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3