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

• ChemBase编号: 398204
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C17H21N3O2S/c1-12-2-4-13(5-3-12)8-18-6-7-19-14(9-18)16(21)20-11-23-10-15(20)17(19)22/h2-5,14-15H,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: UBGFGMHSEMCBSP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-[(4-methylphenyl)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-methylphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-(4-methylbenzyl)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): -0.26539874
• LogD (pH = 7.4): 0.92304
• Log P: 1.0119137
• 摩尔折射率: 90.8957 cm^3
• 极化性: 35.336494 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: 0.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2