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

• ChemBase编号: 604756
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCc2ccc(cc2)C)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)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H34N2O3/c1-16-4-6-19(7-5-16)8-9-22(26)24-13-20(21(14-24)15-25)12-23-10-17(2)27-18(3)11-23/h4-7,17-18,20-21,25H,8-15H2,1-3H3/t17-,18+,20-,21-/m1/s1
• InChIKey: WVAHZIIAVPZTHF-KOUHRCEDSA-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-(4-methylphenyl)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-(4-methylphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(4-methylphenyl)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): -0.3748501
• LogD (pH = 7.4): 1.3501407
• Log P: 1.8782891
• 摩尔折射率: 108.4063 cm^3
• 极化性: 42.303867 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: 1.96
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6