N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 632058
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C12CN(C(=O)Nc3c(cc(C(=O)NCCOC)cc3)C)CCN1CCNC2=O
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H27N5O4/c1-13-11-14(17(25)21-6-10-28-2)3-4-15(13)22-19(27)24-9-8-23-7-5-20-18(26)16(23)12-24/h3-4,11,16H,5-10,12H2,1-2H3,(H,20,26)(H,21,25)(H,22,27)
• InChIKey: YHKXQSVLIVTPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.886704
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43531126
• LogD (pH = 7.4): -0.35336056
• Log P: -0.3522073
• 摩尔折射率: 106.0808 cm^3
• 极化性: 39.553486 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.54
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5