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

• ChemBase编号: 347608
• 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)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H25FN2O2/c1-4-5-13-10-20(11-15(13)19(2)3)17(22)9-12-6-7-16(21)14(18)8-12/h6-8,13,15,21H,4-5,9-11H2,1-3H3/t13-,15-/m1/s1
• InChIKey: JLDGDANCLUDBQU-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.76054585
• LogD (pH = 7.4): 0.80831236
• Log P: 1.4977403
• 摩尔折射率: 85.3826 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: 5
• 里宾斯基五规则: true
• Acid pKa: 8.318889
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.14
• LOG S: -2.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1