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

• ChemBase编号: 771836
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(CC2)CC1CCCCC1
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)CC1CCCCC1
• InChI: InChI=1S/C23H30N4O2/c28-22-21-15-26(14-16-6-2-1-3-7-16)10-11-27(21)23(29)20(25-22)12-17-13-24-19-9-5-4-8-18(17)19/h4-5,8-9,13,16,20-21,24H,1-3,6-7,10-12,14-15H2,(H,25,28)/t20-,21+/m0/s1
• InChIKey: OKSKQSCYNBJAOM-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.51331
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14030586
• LogD (pH = 7.4): 1.6337187
• Log P: 2.5103214
• 摩尔折射率: 112.2435 cm^3
• 极化性: 44.9138 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 3.79
• LOG S: -2.12
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4