(1S,3R)-1-[2-(dimethylamino)ethoxy]-N-(3-fluorophenyl)-3-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 681938
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C12([C@@H](C[C@@H]1OCCN(C)C)O)CCN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: CN(CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1cccc(c1)F)O)C
• InChI: InChI=1S/C19H28FN3O3/c1-22(2)10-11-26-17-13-16(24)19(17)6-8-23(9-7-19)18(25)21-15-5-3-4-14(20)12-15/h3-5,12,16-17,24H,6-11,13H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: CSMQQSRUDCNQJI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-1-[2-(dimethylamino)ethoxy]-N-(3-fluorophenyl)-3-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1S,3R)-1-[2-(dimethylamino)ethoxy]-N-(3-fluorophenyl)-3-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1S*,3R*)-1-[2-(dimethylamino)ethoxy]-N-(3-fluorophenyl)-3-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1159198
• LogD (pH = 7.4): -0.4658794
• Log P: 1.0130947
• 摩尔折射率: 99.3297 cm^3
• 极化性: 37.680866 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.39
• LOG S: -2.2
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5