8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 850790
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1cc(CN3CCOCC3)ccc1)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c24-18-11-20-19(25)17-14-22(4-5-23(17)18)13-16-3-1-2-15(10-16)12-21-6-8-26-9-7-21/h1-3,10,17H,4-9,11-14H2,(H,20,25)
• InChIKey: LPLPHAOMJSEJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(morpholin-4-ylmethyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.448843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1392488
• LogD (pH = 7.4): -0.74367774
• Log P: -0.48044512
• 摩尔折射率: 98.5289 cm^3
• 极化性: 38.250004 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4