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

• ChemBase编号: 687012
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(c1ncc(C=C)cc1)CC2
• Canonical SMILES: C=Cc1ccc(nc1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-15-5-6-18(20-14-15)22-9-7-19(8-10-22)16(23)13-17(19)24-12-11-21(2)3/h4-6,14,16-17,23H,1,7-13H2,2-3H3/t16-,17+/m1/s1
• InChIKey: ROTCHJDPARACHX-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.681759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0562959
• LogD (pH = 7.4): 0.2393016
• Log P: 1.7404069
• 摩尔折射率: 98.0517 cm^3
• 极化性: 37.56271 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.49
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6