(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(2-methylquinolin-4-yl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 425290
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(c1c3c(nc(c1)C)cccc3)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)c1cc(C)nc2c1cccc2)O)C
• InChI: InChI=1S/C22H31N3O2/c1-16-14-19(17-6-4-5-7-18(17)23-16)25-10-8-22(9-11-25)20(26)15-21(22)27-13-12-24(2)3/h4-7,14,20-21,26H,8-13,15H2,1-3H3/t20-,21+/m1/s1
• InChIKey: KNTDCWAXNZOUDV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(2-methylquinolin-4-yl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(2-methylquinolin-4-yl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-(2-methylquinolin-4-yl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0032055
• LogD (pH = 7.4): -0.7576336
• Log P: 1.9159445
• 摩尔折射率: 108.7216 cm^3
• 极化性: 43.338066 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.29
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5