6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 778811
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(=O)[nH]c(=O)[nH]1)O
• InChI: InChI=1S/C15H21N3O5/c1-2-23-11-8-10(19)15(11)3-5-18(6-4-15)13(21)9-7-12(20)17-14(22)16-9/h7,10-11,19H,2-6,8H2,1H3,(H2,16,17,20,22)/t10-,11+/m1/s1
• InChIKey: LGVPRMBKGJETHZ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7036705
• LogD (pH = 7.4): -1.7197012
• Log P: -1.7034615
• 摩尔折射率: 81.3419 cm^3
• 极化性: 31.019918 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: -1.3
• LOG S: -1.76
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 3