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

• ChemBase编号: 719334
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3S/c25-14-8-16-19(26)23-7-6-22(10-17(23)20(27)24(16)9-14)11-18-21-15(12-28-18)13-4-2-1-3-5-13/h1-5,12,14,16-17,25H,6-11H2/t14-,16+,17-/m1/s1
• InChIKey: LWYPVLAZONQRQL-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-5-hydroxy-11-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]octahydro-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): -0.28741437
• LogD (pH = 7.4): 0.2420099
• Log P: 0.2554257
• 摩尔折射率: 103.7122 cm^3
• 极化性: 41.69895 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: 1.47
• LOG S: -0.44
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3