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

• ChemBase编号: 519240
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: N12[C@@H](C(=O)N3[C@@H](C1=O)CCC3)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C1[C@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-4-5-12(22-11)9-17-7-8-19-14(10-17)16(21)18-6-2-3-13(18)15(19)20/h4-5,13-14H,2-3,6-10H2,1H3/t13-,14-/m1/s1
• InChIKey: ZYIDERSYVDUIHN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-[(5-methylthiophen-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-[(5-methylthiophen-2-yl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aR,11aR)-2-[(5-methyl-2-thienyl)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: 17.604286
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49172044
• LogD (pH = 7.4): 0.98972195
• Log P: 1.1968306
• 摩尔折射率: 85.0409 cm^3
• 极化性: 32.79164 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: 2.15
• LOG S: 0.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2