(3R,9R)-11-{[3-(methylsulfanyl)phenyl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 824035
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C17H21N3O2S2/c1-23-13-4-2-3-12(7-13)8-18-5-6-19-14(9-18)16(21)20-11-24-10-15(20)17(19)22/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: GOMHELPAMYNECP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-{[3-(methylsulfanyl)phenyl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-{[3-(methylsulfanyl)phenyl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-[3-(methylthio)benzyl]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: 17.332108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1528548
• LogD (pH = 7.4): 1.0828654
• Log P: 1.1267093
• 摩尔折射率: 98.6134 cm^3
• 极化性: 38.45784 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: 0.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2