N-{[(2S,4S)-4-fluoro-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl]methyl}pentanamide

• ChemBase编号: 753371
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)CCCC
• Canonical SMILES: CCCCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cnc2n(c1=O)ccs2)F
• InChI: InChI=1S/C17H21FN4O3S/c1-2-3-4-14(23)19-8-12-7-11(18)10-22(12)16(25)13-9-20-17-21(15(13)24)5-6-26-17/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,19,23)/t11-,12-/m0/s1
• InChIKey: QBFSYJVQGJRCFM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl]methyl}pentanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidin-2-yl]methyl}pentanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]pyrrolidin-2-yl}methyl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.048367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93536085
• LogD (pH = 7.4): 0.935361
• Log P: 0.9353611
• 摩尔折射率: 95.5647 cm^3
• 极化性: 36.63494 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -1.62
• LOG S: -1.9
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 6