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

• ChemBase编号: 676365
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H26N4O3/c34-27-26-18-32(28(35)21-12-10-20(11-13-21)19-6-2-1-3-7-19)14-15-33(26)29(36)25(31-27)16-22-17-30-24-9-5-4-8-23(22)24/h1-13,17,25-26,30H,14-16,18H2,(H,31,34)/t25-,26+/m0/s1
• InChIKey: LOESUMWGWGRUGY-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-indol-3-ylmethyl)-8-(4-phenylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-biphenylylcarbonyl)-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: 11.198035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1243312
• LogD (pH = 7.4): 3.124271
• Log P: 3.1243322
• 摩尔折射率: 136.5764 cm^3
• 极化性: 54.616745 Å^3
• 极化表面积: 85.51 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: 3.75
• LOG S: -4.49
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4