(3R,9R)-11-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 541967
• 分子式: C19H20FN5O2S
• 平均质量: 401.4578032
• 单一同位素质量: 401.13217413
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C19H20FN5O2S/c20-14-1-3-15(4-2-14)25-9-13(7-21-25)8-22-5-6-23-16(10-22)18(26)24-12-28-11-17(24)19(23)27/h1-4,7,9,16-17H,5-6,8,10-12H2/t16-,17+/m1/s1
• InChIKey: LLUUJRZJKBJHBG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-1H-pyrazino[1,2-a][1,3]thiazolo[3,4-d]pyrazine-5,11(5aH,11aH)-dione

理论计算性质

JChem

• Acid pKa: 17.332062
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06112051
• LogD (pH = 7.4): 0.7075674
• Log P: 0.7270127
• 摩尔折射率: 104.4326 cm^3
• 极化性: 40.34567 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -0.2
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3