1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 616429
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)20(25)7-16-4-3-5-19(21)6-16/h3-6,14-15,17-18,24H,7-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: CIKAVRADKLXRFX-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-fluorophenyl)acetyl]pyrrolidin-3-yl}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): -1.190138
• LogD (pH = 7.4): 0.5348527
• Log P: 1.063001
• 摩尔折射率: 98.9805 cm^3
• 极化性: 38.37442 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: 1.04
• LOG S: -2.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5