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

• ChemBase编号: 654802
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-13(2)17-19(24)22-10-9-21(12-16(22)18(23)20-17)11-14-5-7-15(25-3)8-6-14/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,20,23)/t13-,16+,17-/m0/s1
• InChIKey: RSHPRBRTZSEDAD-XKQJLSEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.171124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31080675
• LogD (pH = 7.4): 1.4599333
• Log P: 1.5398154
• 摩尔折射率: 95.4654 cm^3
• 极化性: 37.433014 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -0.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3