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

• ChemBase编号: 510670
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(C(=O)Cn2cnnc2)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)Cn1cnnc1
• InChI: InChI=1S/C16H27N5O3/c1-12-3-19(4-13(2)24-12)5-14-6-21(7-15(14)9-22)16(23)8-20-10-17-18-11-20/h10-15,22H,3-9H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: WTCOQFMCESKFOV-LXTVHRRPSA-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-(4H-1,2,4-triazol-4-yl)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-(1,2,4-triazol-4-yl)ethanone
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(4H-1,2,4-triazol-4-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.348089
• LogD (pH = 7.4): -2.6228628
• Log P: -2.0947115
• 摩尔折射率: 91.6088 cm^3
• 极化性: 34.691467 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.55
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5