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

• ChemBase编号: 502162
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O3/c1-15-7-9-17(10-8-15)21(27)24-11-12-25-19(14-24)20(26)23-18(22(25)28)13-16-5-3-2-4-6-16/h7-10,16,18-19H,2-6,11-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: NCHNMQRYQRGMMU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1462965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.359529
• LogD (pH = 7.4): 2.359461
• Log P: 2.3595302
• 摩尔折射率: 106.4503 cm^3
• 极化性: 40.951817 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: 3.61
• LOG S: -2.96
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3