N-[3-(cyclopentyloxy)phenyl]-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 571028
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1cc(OC3CCCC3)ccc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-22-9-10-23-11-12-24(14-18(23)19(22)25)20(26)21-15-5-4-8-17(13-15)27-16-6-2-3-7-16/h4-5,8,13,16,18H,2-3,6-7,9-12,14H2,1H3,(H,21,26)
• InChIKey: NDNZHEYMVJSZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)phenyl]-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)phenyl]-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[3-(cyclopentyloxy)phenyl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.984797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4135551
• LogD (pH = 7.4): 1.5260949
• Log P: 1.5277371
• 摩尔折射率: 103.7941 cm^3
• 极化性: 39.682705 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.03
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3