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

• ChemBase编号: 666219
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)Cc2n3c(=NCCC3)sc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H21N3O3S/c23-17(9-14-12-26-19-20-7-4-8-22(14)19)21-10-15(16(11-21)18(24)25)13-5-2-1-3-6-13/h1-3,5-6,12,15-16H,4,7-11H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: PQJYSMXCXPJHEK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8334007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7196482
• LogD (pH = 7.4): -1.3951323
• Log P: -0.7202779
• 摩尔折射率: 101.74 cm^3
• 极化性: 38.534393 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4