(3S,9aR)-3-[(2S)-butan-2-yl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 614728
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)SC)C
• InChI: InChI=1S/C19H27N3O2S/c1-4-13(2)17-19(24)22-9-8-21(12-16(22)18(23)20-17)11-14-6-5-7-15(10-14)25-3/h5-7,10,13,16-17H,4,8-9,11-12H2,1-3H3,(H,20,23)/t13-,16+,17-/m0/s1
• InChIKey: NCJIZYIEXMNTPO-XKQJLSEDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-8-[3-(methylthio)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.1970215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1687437
• LogD (pH = 7.4): 2.2578871
• Log P: 2.3257039
• 摩尔折射率: 101.7611 cm^3
• 极化性: 39.793354 Å^3
• 极化表面积: 52.65 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: 3.59
• LOG S: -1.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3