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

• ChemBase编号: 593923
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CSC3)CCN(C2)C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C18H21N3O3S/c1-2-12-3-5-13(6-4-12)16(22)19-7-8-20-14(9-19)17(23)21-11-25-10-15(21)18(20)24/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: KKNAGSOAYLWYFN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-(4-ethylbenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-(4-ethylbenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-(4-ethylbenzoyl)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: 17.131937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81307787
• LogD (pH = 7.4): 0.8130779
• Log P: 0.8130779
• 摩尔折射率: 95.8258 cm^3
• 极化性: 36.680088 Å^3
• 极化表面积: 60.93 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: 2.4
• LOG S: -0.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1