(7R,8aS)-7-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 856714
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](Nc1nc(cc(n1)C)C1CCC1)C2
• Canonical SMILES: Cc1nc(N[C@@H]2C[C@@H]3N(C2)C(=O)CNC3=O)nc(c1)C1CCC1
• InChI: InChI=1S/C16H21N5O2/c1-9-5-12(10-3-2-4-10)20-16(18-9)19-11-6-13-15(23)17-7-14(22)21(13)8-11/h5,10-11,13H,2-4,6-8H2,1H3,(H,17,23)(H,18,19,20)/t11-,13+/m1/s1
• InChIKey: OZIHETBXECOPPC-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (7R,8aS)-7-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7R,8aS)-7-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7R,8aS)-7-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.868972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39032862
• LogD (pH = 7.4): -0.31109768
• Log P: -0.30985236
• 摩尔折射率: 84.8919 cm^3
• 极化性: 31.909208 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.02
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3