2-(3-fluoro-4-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 767867
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H27FN2O3/c1-14-2-3-15(8-18(14)20)9-19(24)22-11-16(17(12-22)13-23)10-21-4-6-25-7-5-21/h2-3,8,16-17,23H,4-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: SEDGZVRZSRLKLO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(3-fluoro-4-methylphenyl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90990365
• LogD (pH = 7.4): 0.5497104
• Log P: 0.74327236
• 摩尔折射率: 95.1841 cm^3
• 极化性: 36.466057 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.52
• LOG S: -2.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5