N-[(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 473153
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN2C[C@H]([C@H](NC(=O)C)C2)c2ccc(cc2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-14-5-7-18(8-6-14)19-11-23(12-20(19)22-17(4)25)13-21(26)24-9-15(2)27-16(3)10-24/h5-8,15-16,19-20H,9-13H2,1-4H3,(H,22,25)/t15-,16+,19-,20+/m0/s1
• InChIKey: UMJONFYKZPQCNL-ACZWYYKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.99

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.817879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5196189
• LogD (pH = 7.4): 0.86514324
• Log P: 1.0198255
• 摩尔折射率: 105.1132 cm^3
• 极化性: 41.05349 Å^3
• 极化表面积: 61.88 Å^2