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

• ChemBase编号: 760357
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](O)C
• InChI: InChI=1S/C17H21N3O5/c1-10(21)14-17(24)20-7-6-19(9-13(20)15(22)18-14)16(23)11-4-3-5-12(8-11)25-2/h3-5,8,10,13-14,21H,6-7,9H2,1-2H3,(H,18,22)/t10-,13-,14+/m1/s1
• InChIKey: WRQOIVPKHCBTPX-HONMWMINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.342626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0659933
• LogD (pH = 7.4): -1.0664265
• Log P: -1.0659877
• 摩尔折射率: 88.1604 cm^3
• 极化性: 33.945057 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -0.3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2