1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 353465
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc(c(c1)F)O)C
• InChI: InChI=1S/C17H25FN2O2/c1-11(2)13-9-20(10-15(13)19(3)4)17(22)8-12-5-6-16(21)14(18)7-12/h5-7,11,13,15,21H,8-10H2,1-4H3/t13-,15+/m0/s1
• InChIKey: GTUUUTRDRNXLAL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.321683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92462134
• LogD (pH = 7.4): 0.63850814
• Log P: 1.3345643
• 摩尔折射率: 85.3302 cm^3
• 极化性: 32.85679 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4