(2S,4S)-4-amino-N,N-diethyl-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 346425
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc2n(c1=O)ccs2)N)CC
• InChI: InChI=1S/C16H21N5O3S/c1-3-19(4-2)15(24)12-7-10(17)9-21(12)14(23)11-8-18-16-20(13(11)22)5-6-25-16/h5-6,8,10,12H,3-4,7,9,17H2,1-2H3/t10-,12-/m0/s1
• InChIKey: WNARWROLKPDZGP-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6295905
• LogD (pH = 7.4): -2.4275239
• Log P: -0.6899505
• 摩尔折射率: 94.9643 cm^3
• 极化性: 36.56379 Å^3
• 极化表面积: 99.31 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: 5
• 质子供体: 1
• Log P: -2.76
• LOG S: -0.8
• 极化表面积: 101.01 Å^2
• 可自由旋转的化学键: 4