(2S,4R)-4-amino-N,N-diethyl-1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 818572
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(n2c(nc(=O)c1)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)c1cc(=O)nc2n1ccs2)N)CC
• InChI: InChI=1S/C16H21N5O3S/c1-3-19(4-2)14(23)11-7-10(17)9-21(11)15(24)12-8-13(22)18-16-20(12)5-6-25-16/h5-6,8,10-11H,3-4,7,9,17H2,1-2H3/t10-,11+/m1/s1
• InChIKey: PSYAZRMWNLPXSS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.392578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8453224
• LogD (pH = 7.4): -2.50227
• Log P: -0.95227045
• 摩尔折射率: 96.3933 cm^3
• 极化性: 36.56417 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: -1.36
• LOG S: -2.0
• 极化表面积: 101.01 Å^2
• 可自由旋转的化学键: 4