(3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 603448
• 分子式: C19H18F3N5O3
• 平均质量: 421.3731296
• 单一同位素质量: 421.13617412
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O3/c20-19(21,22)12-3-1-11(2-4-12)17(29)26-5-6-27-15(9-26)16(28)25-14(18(27)30)7-13-8-23-10-24-13/h1-4,8,10,14-15H,5-7,9H2,(H,23,24)(H,25,28)/t14-,15+/m0/s1
• InChIKey: DKCYCQWAZOPCFI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.822689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6147954
• LogD (pH = 7.4): 0.11561486
• Log P: 0.16754672
• 摩尔折射率: 98.7044 cm^3
• 极化性: 36.581173 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.35
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3