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

• ChemBase编号: 417761
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1sc(cc1)C)CC2)[C@H](O)C
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H21N3O3S/c1-9-3-4-11(22-9)7-17-5-6-18-12(8-17)14(20)16-13(10(2)19)15(18)21/h3-4,10,12-13,19H,5-8H2,1-2H3,(H,16,20)/t10-,12-,13+/m1/s1
• InChIKey: HEWDIQHZDATWGJ-RTXFEEFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-[(5-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-[(5-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-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: 10.872635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.392443
• LogD (pH = 7.4): 0.08741655
• Log P: 0.29383007
• 摩尔折射率: 83.3143 cm^3
• 极化性: 32.33399 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: 0.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3