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

• ChemBase编号: 642546
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]cn1
• InChI: InChI=1S/C19H21N5O4/c1-28-14-4-2-12(3-5-14)18(26)23-6-7-24-16(10-23)17(25)22-15(19(24)27)8-13-9-20-11-21-13/h2-5,9,11,15-16H,6-8,10H2,1H3,(H,20,21)(H,22,25)/t15-,16+/m0/s1
• InChIKey: IYKLLQIWRYEBOG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.537653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6502849
• LogD (pH = 7.4): -0.9185637
• Log P: -0.867973
• 摩尔折射率: 99.1939 cm^3
• 极化性: 37.870144 Å^3
• 极化表面积: 107.63 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -0.89
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3