(2S,4S)-N-ethyl-4-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-amido}-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 367542
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n12c(=O)c(C(=O)N[C@H]3C[C@H](N(C3)CCC)C(=O)NCC)cnc1scc2
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C17H23N5O3S/c1-3-5-21-10-11(8-13(21)15(24)18-4-2)20-14(23)12-9-19-17-22(16(12)25)6-7-26-17/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,18,24)(H,20,23)/t11-,13-/m0/s1
• InChIKey: KREKGWKDHSPQKR-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-amido}-1-propylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-amido}-1-propylpyrrolidine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-propylpyrrolidin-3-yl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.8903265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.72108
• LogD (pH = 7.4): -0.114413224
• Log P: 0.20084806
• 摩尔折射率: 99.7642 cm^3
• 极化性: 38.39589 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -2.01
• LOG S: -1.54
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 6