(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[6-(dimethylamino)pyrazin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 709408
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(N2CCC3([C@@H](C[C@@H]3OCCN(C)C)O)CC2)cncc1N(C)C
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)c1cncc(n1)N(C)C)O)C
• InChI: InChI=1S/C18H31N5O2/c1-21(2)9-10-25-15-11-14(24)18(15)5-7-23(8-6-18)17-13-19-12-16(20-17)22(3)4/h12-15,24H,5-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: ZTKXIKBYKLSYKD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[6-(dimethylamino)pyrazin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[6-(dimethylamino)pyrazin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[6-(dimethylamino)pyrazin-2-yl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6435828
• LogD (pH = 7.4): -0.99047905
• Log P: 0.48853374
• 摩尔折射率: 100.9506 cm^3
• 极化性: 37.987152 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.32
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6