N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 408485
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1nccnc1C(=O)N1CCCCC1)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-15-12-13-6-2-3-7-14(13)16(15)23-19(26)17-18(22-9-8-21-17)20(27)24-10-4-1-5-11-24/h2-3,6-9,15-16,25H,1,4-5,10-12H2,(H,23,26)/t15-,16-/m1/s1
• InChIKey: DUVXNVIYOCHXIE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.544788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7260699
• LogD (pH = 7.4): 0.7260427
• Log P: 0.7260703
• 摩尔折射率: 99.544 cm^3
• 极化性: 37.73602 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.22
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3