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

• ChemBase编号: 709068
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc(=O)n2c(n1)sc(n2)CC)N
• InChI: InChI=1S/C14H20N6O2S/c1-3-11-18-20-12(21)5-9(17-14(20)23-11)7-19-6-8(15)4-10(19)13(22)16-2/h5,8,10H,3-4,6-7,15H2,1-2H3,(H,16,22)/t8-,10+/m1/s1
• InChIKey: GIVBSZDCOQSFMI-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.106657
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3823712
• LogD (pH = 7.4): -2.3422797
• Log P: -0.40572825
• 摩尔折射率: 89.3246 cm^3
• 极化性: 34.166843 Å^3
• 极化表面积: 103.39 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: 6
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.54
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4