(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 566062
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccs1)OCc1ccccc1
• InChI: InChI=1S/C21H23N3O4S/c1-14(28-13-15-6-3-2-4-7-15)18-21(27)24-10-9-23(12-16(24)19(25)22-18)20(26)17-8-5-11-29-17/h2-8,11,14,16,18H,9-10,12-13H2,1H3,(H,22,25)/t14-,16-,18+/m1/s1
• InChIKey: JBQGBSIDTNGPAO-KYJSFNMBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(thiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2-thienylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.543949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.372161
• LogD (pH = 7.4): 1.3718884
• Log P: 1.3721645
• 摩尔折射率: 107.9509 cm^3
• 极化性: 41.555115 Å^3

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.16