(3S,4S)-4-propyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 710367
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cnc(c2sccc2)nc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-2-4-13-10-20(11-14(13)17(21)22)9-12-7-18-16(19-8-12)15-5-3-6-23-15/h3,5-8,13-14H,2,4,9-11H2,1H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: ULDFQYFCKACJFF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3874118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.044270273
• LogD (pH = 7.4): 0.042296115
• Log P: 0.045976438
• 摩尔折射率: 100.8665 cm^3
• 极化性: 35.370678 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.96
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6