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

• ChemBase编号: 405095
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc(=O)n2c(n1)sc(n2)CC
• InChI: InChI=1S/C17H25N5O2S/c1-4-6-12-8-21(10-14(12)18-11(3)23)9-13-7-16(24)22-17(19-13)25-15(5-2)20-22/h7,12,14H,4-6,8-10H2,1-3H3,(H,18,23)/t12-,14-/m1/s1
• InChIKey: HIFVQHVKGLZZDN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.333454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30097044
• LogD (pH = 7.4): 1.5652448
• Log P: 1.6749061
• 摩尔折射率: 99.838 cm^3
• 极化性: 38.140774 Å^3
• 极化表面积: 77.37 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: 1
• Log P: 0.66
• LOG S: -2.41
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6