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

• ChemBase编号: 717563
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(CC1CC1)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)CC1CC1)C
• InChI: InChI=1S/C16H27N3O2/c1-11(2)8-13-16(21)19-7-6-18(9-12-4-5-12)10-14(19)15(20)17(13)3/h11-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: DMPSCLCLSBJYHP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.648483
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.304273
• LogD (pH = 7.4): 0.40750274
• Log P: 0.8993132
• 摩尔折射率: 81.3053 cm^3
• 极化性: 31.964077 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.76
• LOG S: 0.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3