(3R,4R)-N-tert-butyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 544115
• 分子式: C17H33N3O3
• 平均质量: 327.46222
• 单一同位素质量: 327.25219193
• SMILES: N1(C(=O)NC(C)(C)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)NC(C)(C)C
• InChI: InChI=1S/C17H33N3O3/c1-12-6-19(7-13(2)23-12)8-14-9-20(10-15(14)11-21)16(22)18-17(3,4)5/h12-15,21H,6-11H2,1-5H3,(H,18,22)/t12-,13+,14-,15-/m1/s1
• InChIKey: WMKSYBWTLKDHBE-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-tert-butyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-tert-butyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(tert-butyl)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.124166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1973517
• LogD (pH = 7.4): -0.479029
• Log P: 0.030049454
• 摩尔折射率: 91.4212 cm^3
• 极化性: 35.778126 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4