(3S,4S)-4-(morpholin-4-yl)-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 629676
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(c(nc(c1C)C)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C16H26N4O2/c1-11-12(2)18-14(13(3)17-11)8-19-9-15(16(21)10-19)20-4-6-22-7-5-20/h15-16,21H,4-10H2,1-3H3/t15-,16-/m0/s1
• InChIKey: YXOQXWMMQJYIKQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[(trimethylpyrazin-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7716227
• LogD (pH = 7.4): -1.2337201
• Log P: -0.9870686
• 摩尔折射率: 84.2965 cm^3
• 极化性: 33.31566 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.4
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3