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

• ChemBase编号: 563472
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)C
• InChI: InChI=1S/C22H29N5O2S/c1-3-26-12-18(16(2)24-26)11-25-9-10-27-20(13-25)21(28)23-19(22(27)29)15-30-14-17-7-5-4-6-8-17/h4-8,12,19-20H,3,9-11,13-15H2,1-2H3,(H,23,28)/t19-,20+/m0/s1
• InChIKey: BDHFXNGCVIUUNJ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.978581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34241846
• LogD (pH = 7.4): 1.2914134
• Log P: 1.3377173
• 摩尔折射率: 130.6882 cm^3
• 极化性: 46.06023 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6