N-[2-methyl-5-(3-methylbutanamido)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 454817
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12CN(C(=O)Nc3cc(NC(=O)CC(C)C)ccc3C)CCN1CCNC2=O
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)NC(=O)N1CCN2C(C1)C(=O)NCC2)C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)10-18(26)22-15-5-4-14(3)16(11-15)23-20(28)25-9-8-24-7-6-21-19(27)17(24)12-25/h4-5,11,13,17H,6-10,12H2,1-3H3,(H,21,27)(H,22,26)(H,23,28)
• InChIKey: PPVKYMMZWQQRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(3-methylbutanamido)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-[2-methyl-5-(3-methylbutanamido)phenyl]-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-{2-methyl-5-[(3-methylbutanoyl)amino]phenyl}-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.144547
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2056768
• LogD (pH = 7.4): 1.2891103
• Log P: 1.2902858
• 摩尔折射率: 109.7017 cm^3
• 极化性: 40.864548 Å^3
• 极化表面积: 93.78 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: 3
• Log P: 0.79
• LOG S: -2.7
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 4