(3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 667216
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C1[C@@H](NC(=O)[C@@H]2N1CCN(C2)Cc1cccc2c1cccn2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H25N5O2/c32-25-24-16-30(15-17-5-3-9-21-19(17)7-4-10-27-21)11-12-31(24)26(33)23(29-25)13-18-14-28-22-8-2-1-6-20(18)22/h1-10,14,23-24,28H,11-13,15-16H2,(H,29,32)/t23-,24+/m0/s1
• InChIKey: WQNBMWLTYUJCRE-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(quinolin-5-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(5-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.275048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43761808
• LogD (pH = 7.4): 2.00476
• Log P: 2.2781658
• 摩尔折射率: 125.0324 cm^3
• 极化性: 50.832104 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.17
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4