(3R,9aR)-8-[(4-methoxyphenyl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 325020
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)16-18(23)21-9-8-20(11-15(21)17(22)19-16)10-13-4-6-14(24-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: PIGWDCVDVNDVRW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-8-[(4-methoxyphenyl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-isopropyl-8-[(4-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-isopropyl-8-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.12235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13376197
• LogD (pH = 7.4): 1.0153545
• Log P: 1.0952468
• 摩尔折射率: 90.8644 cm^3
• 极化性: 35.59447 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.42
• LOG S: 0.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2