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

• ChemBase编号: 716509
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(=O)CCc2c(F)cccc2)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)CCc1ccccc1F
• InChI: InChI=1S/C21H31FN2O3/c1-15-9-23(10-16(2)27-15)11-18-12-24(13-19(18)14-25)21(26)8-7-17-5-3-4-6-20(17)22/h3-6,15-16,18-19,25H,7-14H2,1-2H3/t15-,16+,18-,19-/m1/s1
• InChIKey: VOJOFFVFGKJGIZ-UKBAYJJMSA-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]-3-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7455695
• LogD (pH = 7.4): 0.97942126
• Log P: 1.5075697
• 摩尔折射率: 103.5815 cm^3
• 极化性: 40.211445 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6