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

• ChemBase编号: 818520
• 分子式: C27H24N4O3
• 平均质量: 452.50446
• 单一同位素质量: 452.18484065
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C27H24N4O3/c32-25-24-16-30(26(33)21-10-5-7-17-6-1-2-8-19(17)21)12-13-31(24)27(34)23(29-25)14-18-15-28-22-11-4-3-9-20(18)22/h1-11,15,23-24,28H,12-14,16H2,(H,29,32)/t23-,24+/m0/s1
• InChIKey: BOHGFJHRGUOEAB-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.225336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4665828
• LogD (pH = 7.4): 2.466526
• Log P: 2.4665835
• 摩尔折射率: 127.8904 cm^3
• 极化性: 51.16835 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: 3.04
• LOG S: -3.73
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3