(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(5-hydroxypyrazine-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 642792
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc(cn1)O)O)C
• InChI: InChI=1S/C17H26N4O4/c1-20(2)7-8-25-14-9-13(22)17(14)3-5-21(6-4-17)16(24)12-10-19-15(23)11-18-12/h10-11,13-14,22H,3-9H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: PYPZQFTXPLHUGD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(5-hydroxypyrazine-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(5-hydroxypyrazine-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[(5-hydroxypyrazin-2-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 9.756363
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0673585
• LogD (pH = 7.4): -2.4170032
• Log P: -1.2543257
• 摩尔折射率: 92.2606 cm^3
• 极化性: 35.53853 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.38
• LOG S: -1.03
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 5