(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(naphthalene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 479644
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C26H25N3O3S/c30-24-23-15-28(25(31)21-11-10-19-8-4-5-9-20(19)14-21)12-13-29(23)26(32)22(27-24)17-33-16-18-6-2-1-3-7-18/h1-11,14,22-23H,12-13,15-17H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: HIQVWWQCHHANFS-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(naphthalene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(naphthalene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-8-(2-naphthoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.0132065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7677503
• LogD (pH = 7.4): 2.7676578
• Log P: 2.7677515
• 摩尔折射率: 129.224 cm^3
• 极化性: 50.854362 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5