6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyrazine-2-carboxamide

• ChemBase编号: 404671
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(c1nc(C(=O)N)cnc1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)c1cncc(n1)C(=O)N)O
• InChI: InChI=1S/C15H22N4O3/c1-2-22-12-7-11(20)15(12)3-5-19(6-4-15)13-9-17-8-10(18-13)14(16)21/h8-9,11-12,20H,2-7H2,1H3,(H2,16,21)/t11-,12+/m1/s1
• InChIKey: FBLCUOQVUXNOQI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyrazine-2-carboxamide
• 别名: 6-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.182806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6393145
• LogD (pH = 7.4): -0.63931304
• Log P: -0.6393136
• 摩尔折射率: 81.6444 cm^3
• 极化性: 30.85578 Å^3
• 极化表面积: 101.57 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: 0.55
• LOG S: -1.9
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4