(2S,4R)-4-amino-N-ethyl-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 650304
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n12c(nc(cc1=O)CN1[C@H](C(=O)NCC)C[C@H](C1)N)sc(c2)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cc(=O)n2c(n1)sc(c2)C)N
• InChI: InChI=1S/C15H21N5O2S/c1-3-17-14(22)12-4-10(16)7-19(12)8-11-5-13(21)20-6-9(2)23-15(20)18-11/h5-6,10,12H,3-4,7-8,16H2,1-2H3,(H,17,22)/t10-,12+/m1/s1
• InChIKey: JPFNJWZXJJHBIX-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.200571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3334334
• LogD (pH = 7.4): -2.2919972
• Log P: -0.3554002
• 摩尔折射率: 92.4444 cm^3
• 极化性: 35.000015 Å^3
• 极化表面积: 91.03 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: 2
• Log P: -1.33
• LOG S: -1.82
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4