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

• ChemBase编号: 859838
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11(2)9-14-18(25)22-8-7-21(10-15(22)16(23)20-14)17(24)12-3-5-13(19)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: QOFSAHTWEGIUJE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.416018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5801685
• LogD (pH = 7.4): 1.5798026
• Log P: 1.5801733
• 摩尔折射率: 94.2131 cm^3
• 极化性: 36.31614 Å^3
• 极化表面积: 69.72 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: 2.7
• LOG S: -2.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2