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

• ChemBase编号: 341236
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C16H23N3O2S/c1-10(2)14-16(21)19-7-6-18(9-13(19)15(20)17-14)8-12-5-4-11(3)22-12/h4-5,10,13-14H,6-9H2,1-3H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: WUCQGNAHEVDEQS-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.326222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12538254
• LogD (pH = 7.4): 1.6053712
• Log P: 1.8116602
• 摩尔折射率: 86.3474 cm^3
• 极化性: 33.50994 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -0.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2