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

• ChemBase编号: 550654
• 分子式: C18H34N2O4
• 平均质量: 342.47356
• 单一同位素质量: 342.25185758
• SMILES: N1(C(=O)C(COC)(C)C)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COCC(C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)(C)C
• InChI: InChI=1S/C18H34N2O4/c1-13-6-19(7-14(2)24-13)8-15-9-20(10-16(15)11-21)17(22)18(3,4)12-23-5/h13-16,21H,6-12H2,1-5H3/t13-,14+,15-,16-/m1/s1
• InChIKey: YDBXVALLSAUUJK-QKPAOTATSA-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-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-methoxy-2,2-dimethylpropanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0052886
• LogD (pH = 7.4): -0.28029728
• Log P: 0.24785104
• 摩尔折射率: 94.2705 cm^3
• 极化性: 37.180656 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.99
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6