(3S,9aR)-3-(1H-indol-3-ylmethyl)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 697675
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N6O3/c1-36-25-9-5-4-8-23(25)33-16-18(13-29-33)15-31-10-11-32-24(17-31)26(34)30-22(27(32)35)12-19-14-28-21-7-3-2-6-20(19)21/h2-9,13-14,16,22,24,28H,10-12,15,17H2,1H3,(H,30,34)/t22-,24+/m0/s1
• InChIKey: VLFLXBCKQUHRQC-LADGPHEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.030003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2228516
• LogD (pH = 7.4): 2.0184357
• Log P: 2.0486584
• 摩尔折射率: 135.936 cm^3
• 极化性: 53.780254 Å^3
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.28
• LOG S: -2.92
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 5