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

• ChemBase编号: 618782
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(CC2)CC1CCCCC1
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC1CCCCC1
• InChI: InChI=1S/C18H32N4O2/c19-9-5-4-8-15-18(24)22-11-10-21(13-16(22)17(23)20-15)12-14-6-2-1-3-7-14/h14-16H,1-13,19H2,(H,20,23)/t15-,16+/m0/s1
• InChIKey: PTJNRLDPCYMLJZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0512094
• LogD (pH = 7.4): -2.8551378
• Log P: 0.4746152
• 摩尔折射率: 93.8502 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: 0.56
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6