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

• ChemBase编号: 533712
• 分子式: C19H19FN4O2S2
• 平均质量: 418.5081632
• 单一同位素质量: 418.09334609
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C19H19FN4O2S2/c20-13-3-1-12(2-4-13)14-9-28-17(21-14)8-22-5-6-23-15(7-22)18(25)24-11-27-10-16(24)19(23)26/h1-4,9,15-16H,5-8,10-11H2/t15-,16+/m1/s1
• InChIKey: ANSCKCOKRCFODO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-{[4-(4-fluorophenyl)-1,3-thiazol-2-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-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-{[4-(4-fluorophenyl)-1,3-thiazol-2-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: 17.329832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0236921
• LogD (pH = 7.4): 1.3985687
• Log P: 1.4062291
• 摩尔折射率: 105.3705 cm^3
• 极化性: 41.99023 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -0.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3