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

• ChemBase编号: 512953
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)Nc1nc(c2c(O)cccc2)nc(c1)C
• Canonical SMILES: Cc1cc(N[C@@H]2C[C@@H]3N(C2)C(=O)CNC3=O)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O3/c1-10-6-15(22-17(20-10)12-4-2-3-5-14(12)24)21-11-7-13-18(26)19-8-16(25)23(13)9-11/h2-6,11,13,24H,7-9H2,1H3,(H,19,26)(H,20,21,22)/t11-,13+/m1/s1
• InChIKey: UVPOVFNGOIRYEE-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.355016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.28500006
• LogD (pH = 7.4): 0.26557535
• Log P: 0.45575842
• 摩尔折射率: 106.0597 cm^3
• 极化性: 36.203007 Å^3
• 极化表面积: 107.45 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: 5
• 质子供体: 3
• Log P: -0.97
• LOG S: -0.6
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3