(3S,9aR)-3-[(benzyloxy)methyl]-8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 422091
• 分子式: C20H22ClN3O3S
• 平均质量: 419.92498
• 单一同位素质量: 419.10704026
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(s1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C20H22ClN3O3S/c21-18-7-6-15(28-18)10-23-8-9-24-17(11-23)19(25)22-16(20(24)26)13-27-12-14-4-2-1-3-5-14/h1-7,16-17H,8-13H2,(H,22,25)/t16-,17+/m0/s1
• InChIKey: RFQGBTZVXDUJAQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[(5-chlorothiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[(5-chlorothiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(benzyloxy)methyl]-8-[(5-chloro-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.090979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7587049
• LogD (pH = 7.4): 2.351704
• Log P: 2.3690345
• 摩尔折射率: 107.1677 cm^3
• 极化性: 42.14381 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -1.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6