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

• ChemBase编号: 571033
• 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(Cc1c(ccs1)C)CC2)[C@H](O)C
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1sccc1C
• InChI: InChI=1S/C15H21N3O3S/c1-9-3-6-22-12(9)8-17-4-5-18-11(7-17)14(20)16-13(10(2)19)15(18)21/h3,6,10-11,13,19H,4-5,7-8H2,1-2H3,(H,16,20)/t10-,11-,13+/m1/s1
• InChIKey: LIAXRUJVRYXKMR-WZRBSPASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-[(3-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-[(3-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-[(3-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: 10.880042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6934963
• LogD (pH = 7.4): -0.11956317
• Log P: 0.16139063
• 摩尔折射率: 83.2992 cm^3
• 极化性: 32.330616 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: 1.03
• LOG S: 0.29
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3