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

• ChemBase编号: 699606
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)Cc1ccncc1)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C15H20N4O3/c1-10(20)13-15(22)19-7-6-18(9-12(19)14(21)17-13)8-11-2-4-16-5-3-11/h2-5,10,12-13,20H,6-9H2,1H3,(H,17,21)/t10-,12+,13+/m0/s1
• InChIKey: RGJLCOGXTXWCQP-CYZMBNFOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.56
• LOG S: 1.59
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 79.2112 cm^3
• 极化性: 30.993816 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.618982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5601528
• LogD (pH = 7.4): -1.5389504
• Log P: -1.4825846