N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 347738
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1cnc(nc1)c1ccccc1)C2
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H17N5O3/c24-15-9-21-18(26)14-6-13(10-23(14)15)22-17(25)12-7-19-16(20-8-12)11-4-2-1-3-5-11/h1-5,7-8,13-14H,6,9-10H2,(H,21,26)(H,22,25)/t13-,14-/m0/s1
• InChIKey: AKCOUMBAVJTFMI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-phenylpyrimidine-5-carboxamide
• 别名: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.762819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45596287
• LogD (pH = 7.4): -0.45613
• Log P: -0.45595786
• 摩尔折射率: 102.9551 cm^3
• 极化性: 35.542595 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -2.04
• LOG S: -1.33
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3