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

• ChemBase编号: 358620
• 分子式: C19H20N4O2S2
• 平均质量: 400.5177
• 单一同位素质量: 400.1027679
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1[C@@H]2CSCN2C(=O)[C@@H]2N1CCN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S2/c24-18-15-8-21(6-7-22(15)19(25)16-11-26-12-23(16)18)9-17-20-14(10-27-17)13-4-2-1-3-5-13/h1-5,10,15-16H,6-9,11-12H2/t15-,16+/m1/s1
• InChIKey: UNCAIPQQWZSIPL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-[(4-phenyl-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-phenyl-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-phenyl-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): 0.8681647
• LogD (pH = 7.4): 1.2554781
• Log P: 1.2635272
• 摩尔折射率: 105.1541 cm^3
• 极化性: 42.29518 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: 2.93
• LOG S: 0.08
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3