1-{6-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 567016
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(c1ncc(C(=O)C)cc1)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)c1ccc(cn1)C(=O)C)O)C
• InChI: InChI=1S/C19H29N3O3/c1-14(23)15-4-5-18(20-13-15)22-8-6-19(7-9-22)16(24)12-17(19)25-11-10-21(2)3/h4-5,13,16-17,24H,6-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SIRPQMPLWUJPGL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(1S,3R)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]pyridin-3-yl}ethanone
• 别名: 1-(6-{(1S*,3R*)-1-[2-(dimethylamino)ethoxy]-3-hydroxy-7-azaspiro[3.5]non-7-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.664584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7082295
• LogD (pH = 7.4): -0.9197324
• Log P: 0.5613523
• 摩尔折射率: 98.7682 cm^3
• 极化性: 37.790943 Å^3
• 极化表面积: 65.9 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: -0.02
• LOG S: -0.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6