(3S,4S)-4-propyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 847441
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)Cc2n3c(=NCCC3)sc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C16H23N3O3S/c1-2-4-11-8-18(9-13(11)15(21)22)14(20)7-12-10-23-16-17-5-3-6-19(12)16/h10-11,13H,2-9H2,1H3,(H,21,22)/t11-,13-/m1/s1
• InChIKey: XDTZAQIWVZBXDD-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.894889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96222425
• LogD (pH = 7.4): -1.63671
• Log P: -0.9651998
• 摩尔折射率: 90.847 cm^3
• 极化性: 34.491974 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.84
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5