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

• ChemBase编号: 453393
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O4S/c1-27-14-6-4-13(5-7-14)11-15-19(25)23-9-8-22(12-16(23)18(24)21-15)20(26)17-3-2-10-28-17/h2-7,10,15-16H,8-9,11-12H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: DNLVRYXTIQYJIN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.678536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1335524
• LogD (pH = 7.4): 1.1333524
• Log P: 1.1335549
• 摩尔折射率: 103.7068 cm^3
• 极化性: 39.71128 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.59
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3