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

• ChemBase编号: 537189
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O4/c1-32-17-6-4-5-15(11-17)23(30)27-9-10-28-21(14-27)22(29)26-20(24(28)31)12-16-13-25-19-8-3-2-7-18(16)19/h2-8,11,13,20-21,25H,9-10,12,14H2,1H3,(H,26,29)/t20-,21+/m0/s1
• InChIKey: AMMSFNMDZCINCN-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.882479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3194339
• LogD (pH = 7.4): 1.3193089
• Log P: 1.3194356
• 摩尔折射率: 117.9034 cm^3
• 极化性: 46.166645 Å^3
• 极化表面积: 94.74 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: 2.09
• LOG S: -2.63
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3