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

• ChemBase编号: 694207
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: OC[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O3/c1-14-3-5-16(6-4-14)25-11-15(9-21-25)10-23-7-8-24-17(12-23)19(27)22(2)18(13-26)20(24)28/h3-6,9,11,17-18,26H,7-8,10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: CVPYNROTEOWHEM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[1-(4-methylphenyl)-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: 14.836041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7933435
• LogD (pH = 7.4): 0.10162906
• Log P: 0.14142881
• 摩尔折射率: 105.2489 cm^3
• 极化性: 40.697304 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.21
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4