(7R,8aS)-7-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 450557
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)Nc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N5O2/c15-14(16,17)3-1-8-2-4-18-13(20-8)21-9-5-10-12(24)19-6-11(23)22(10)7-9/h2,4,9-10H,1,3,5-7H2,(H,19,24)(H,18,20,21)/t9-,10+/m1/s1
• InChIKey: MHFGUQUODWTLHB-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (7R,8aS)-7-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7R,8aS)-7-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7R,8aS)-7-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.846579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34456795
• LogD (pH = 7.4): -0.33064148
• Log P: -0.33032137
• 摩尔折射率: 78.3114 cm^3
• 极化性: 28.551691 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.52
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4