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

• ChemBase编号: 850679
• 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)CC(C)C)CN(CC1CC1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC1CC1)C
• InChI: InChI=1S/C15H25N3O2/c1-10(2)7-12-15(20)18-6-5-17(8-11-3-4-11)9-13(18)14(19)16-12/h10-13H,3-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
• InChIKey: BWGLXIMVJYDDEK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.530767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5129126
• LogD (pH = 7.4): 0.19449006
• Log P: 0.6756371
• 摩尔折射率: 76.4086 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: -0.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3