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

• ChemBase编号: 649474
• 分子式: C20H21FN4O3S
• 平均质量: 416.4691432
• 单一同位素质量: 416.13183977
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O3S/c21-13-3-1-12(2-4-13)15-11-29-18(22-15)10-23-5-6-24-17(9-23)20(28)25-8-14(26)7-16(25)19(24)27/h1-4,11,14,16-17,26H,5-10H2/t14-,16+,17-/m1/s1
• InChIKey: VPVJPVRUXJUJJL-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.795985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12867595
• LogD (pH = 7.4): 0.38538408
• Log P: 0.39812765
• 摩尔折射率: 103.9286 cm^3
• 极化性: 41.407124 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 1.62
• LOG S: -0.79
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3