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

• ChemBase编号: 507305
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(CC2)Cc1ncccc1
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c26-20-19-13-24(12-17-8-4-5-9-22-17)10-11-25(19)21(27)18(23-20)15-28-14-16-6-2-1-3-7-16/h1-9,18-19H,10-15H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: HGECGOADFPJLDB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14268057
• LogD (pH = 7.4): 0.541309
• Log P: 0.5499119
• 摩尔折射率: 103.634 cm^3
• 极化性: 40.61826 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -0.89
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6