5-{2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 610762
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)O
• InChI: InChI=1S/C16H23N3O5/c1-2-24-12-8-11(20)16(12)3-5-19(6-4-16)13(21)7-10-9-17-15(23)18-14(10)22/h9,11-12,20H,2-8H2,1H3,(H2,17,18,22,23)/t11-,12+/m1/s1
• InChIKey: JAKHJCKICGWPKE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673491
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8112395
• LogD (pH = 7.4): -1.8134918
• Log P: -1.8112106
• 摩尔折射率: 84.6601 cm^3
• 极化性: 32.843136 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.7
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 4