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

• ChemBase编号: 685831
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC)CN(CC1CC1)CC2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC1CC1
• InChI: InChI=1S/C13H21N3O2/c1-2-10-13(18)16-6-5-15(7-9-3-4-9)8-11(16)12(17)14-10/h9-11H,2-8H2,1H3,(H,14,17)/t10-,11+/m0/s1
• InChIKey: FLYLKJRGGPXABQ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.439329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2444987
• LogD (pH = 7.4): -0.5371131
• Log P: -0.055950638
• 摩尔折射率: 67.259 cm^3
• 极化性: 26.454708 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: 0.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2