(3S,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 617165
• 分子式: C19H19NO3S
• 平均质量: 341.42406
• 单一同位素质量: 341.10856447
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1scc(C#CCO)c1)c1ccccc1)C(=O)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H19NO3S/c21-8-4-5-14-9-16(24-13-14)10-20-11-17(18(12-20)19(22)23)15-6-2-1-3-7-15/h1-3,6-7,9,13,17-18,21H,8,10-12H2,(H,22,23)/t17-,18+/m0/s1
• InChIKey: KWNSDMSOGWULOD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6599555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.081982315
• LogD (pH = 7.4): 0.08549735
• Log P: 0.08636628
• 摩尔折射率: 92.1319 cm^3
• 极化性: 35.970352 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -6.02
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6