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

• ChemBase编号: 348385
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-28-18-9-5-8-17(12-18)14-24-10-11-25-20(15-24)21(26)23-19(22(25)27)13-16-6-3-2-4-7-16/h5,8-9,12,16,19-20H,2-4,6-7,10-11,13-15H2,1H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: QUDYNNXJAYPWKP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.214851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192253
• LogD (pH = 7.4): 2.2548625
• Log P: 2.3318417
• 摩尔折射率: 107.5432 cm^3
• 极化性: 42.226154 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -1.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4