(3S,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 716897
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: [C@H]1([C@H](CN(C1)Cc1scc(C#CCO)c1)O)N1CCOCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C16H22N2O3S/c19-5-1-2-13-8-14(22-12-13)9-17-10-15(16(20)11-17)18-3-6-21-7-4-18/h8,12,15-16,19-20H,3-7,9-11H2/t15-,16-/m0/s1
• InChIKey: AGBUGAONUZEKKB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.834549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.145742
• LogD (pH = 7.4): -0.3735134
• Log P: 0.59206945
• 摩尔折射率: 84.6957 cm^3
• 极化性: 33.5206 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.75
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5