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

• ChemBase编号: 619817
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc([nH]c1=O)C1CC1)O
• InChI: InChI=1S/C18H25N3O4/c1-2-25-14-9-13(22)18(14)5-7-21(8-6-18)17(24)12-10-19-15(11-3-4-11)20-16(12)23/h10-11,13-14,22H,2-9H2,1H3,(H,19,20,23)/t13-,14+/m1/s1
• InChIKey: LTVCLSJYUQUCMX-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6179805
• LogD (pH = 7.4): -0.6285871
• Log P: -0.6178417
• 摩尔折射率: 90.8905 cm^3
• 极化性: 35.24981 Å^3
• 极化表面积: 91.23 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: 2
• Log P: -0.99
• LOG S: -2.2
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4