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

• ChemBase编号: 735151
• 分子式: C17H18FN5O4S
• 平均质量: 407.4193232
• 单一同位素质量: 407.1063533
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2nc[nH]c2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O4S/c18-12-3-1-2-4-15(12)28(26,27)22-5-6-23-14(9-22)16(24)21-13(17(23)25)7-11-8-19-10-20-11/h1-4,8,10,13-14H,5-7,9H2,(H,19,20)(H,21,24)/t13-,14+/m0/s1
• InChIKey: NNRLMSXSWWIWRG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.797248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5945504
• LogD (pH = 7.4): -0.8642056
• Log P: -0.81220937
• 摩尔折射率: 96.0266 cm^3
• 极化性: 37.586815 Å^3
• 极化表面积: 115.47 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -0.76
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 3