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

• ChemBase编号: 859415
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)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)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)20(25)7-16-3-5-19(21)6-4-16/h3-6,14-15,17-18,24H,7-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: VSEHPSTYYWYUHR-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(4-chlorophenyl)acetyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}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): -0.7287953
• LogD (pH = 7.4): 0.9961954
• Log P: 1.5243437
• 摩尔折射率: 103.5689 cm^3
• 极化性: 40.5723 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: 1.58
• LOG S: -3.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5