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

• ChemBase编号: 650907
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CN(c2ccccc2)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)CN(c1ccccc1)C
• InChI: InChI=1S/C21H33N3O3/c1-16-9-23(10-17(2)27-16)11-18-12-24(13-19(18)15-25)21(26)14-22(3)20-7-5-4-6-8-20/h4-8,16-19,25H,9-15H2,1-3H3/t16-,17+,18-,19-/m1/s1
• InChIKey: JUCMUDQEBABFJX-FCGDIQPGSA-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-[methyl(phenyl)amino]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-[methyl(phenyl)amino]ethanone
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(N-methyl-N-phenylglycyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3845612
• LogD (pH = 7.4): 0.34042975
• Log P: 0.86857796
• 摩尔折射率: 107.9697 cm^3
• 极化性: 41.682167 Å^3
• 极化表面积: 56.25 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: 1.09
• LOG S: -2.87
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6