5-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 736027
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc([nH]c1=O)C)O
• InChI: InChI=1S/C16H23N3O5/c1-10-17-9-11(14(22)18-10)15(23)19-4-2-16(3-5-19)12(21)8-13(16)24-7-6-20/h9,12-13,20-21H,2-8H2,1H3,(H,17,18,22)/t12-,13+/m1/s1
• InChIKey: XDWMTGDPUDGSRD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010826
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4446685
• LogD (pH = 7.4): -2.4538484
• Log P: -2.444548
• 摩尔折射率: 85.035 cm^3
• 极化性: 32.97312 Å^3
• 极化表面积: 111.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.61
• LOG S: -0.74
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 4