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

• ChemBase编号: 595846
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(CC1CC1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC1CC1)C
• InChI: InChI=1S/C15H25N3O2/c1-3-10(2)13-15(20)18-7-6-17(8-11-4-5-11)9-12(18)14(19)16-13/h10-13H,3-9H2,1-2H3,(H,16,19)/t10-,12+,13-/m0/s1
• InChIKey: ORNGDIWSWMVQTB-UHTWSYAYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(cyclopropylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(cyclopropylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(cyclopropylmethyl)-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: 11.494654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4349583
• LogD (pH = 7.4): 0.27243993
• Log P: 0.7535909
• 摩尔折射率: 76.3316 cm^3
• 极化性: 30.126507 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: 0.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3