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

• ChemBase编号: 838374
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)CCC(C)C)[C@@H](O)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C)C
• InChI: InChI=1S/C14H25N3O3/c1-9(2)4-5-16-6-7-17-11(8-16)13(19)15-12(10(3)18)14(17)20/h9-12,18H,4-8H2,1-3H3,(H,15,19)/t10-,11+,12+/m0/s1
• InChIKey: ZZRMQHOTHFUXTM-QJPTWQEYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.138608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7632446
• LogD (pH = 7.4): -1.010857
• Log P: -0.37846714
• 摩尔折射率: 75.1777 cm^3
• 极化性: 29.657967 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.2
• LOG S: 0.92
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3