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

• ChemBase编号: 660773
• 分子式: C23H21ClN4O3
• 平均质量: 436.89084
• 单一同位素质量: 436.13021823
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H21ClN4O3/c24-17-7-3-1-6-16(17)22(30)27-9-10-28-20(13-27)21(29)26-19(23(28)31)11-14-12-25-18-8-4-2-5-15(14)18/h1-8,12,19-20,25H,9-11,13H2,(H,26,29)/t19-,20+/m0/s1
• InChIKey: DCBYLGPRGUOPPU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(2-chlorobenzoyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(2-chlorobenzoyl)-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2-chlorobenzoyl)-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: 10.470885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0811474
• LogD (pH = 7.4): 2.0808249
• Log P: 2.0811515
• 摩尔折射率: 116.245 cm^3
• 极化性: 45.53812 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.26
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3