N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 705532
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O2/c23-17(14-5-3-8-19-13-14)20-9-10-21-18(24)15-6-4-12-22-11-2-1-7-16(15)22/h3,5,8,13,15-16H,1-2,4,6-7,9-12H2,(H,20,23)(H,21,24)/t15-,16-/m1/s1
• InChIKey: ARYRERVCBJJPGE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}pyridine-3-carboxamide
• 别名: (1R,9aR)-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.818001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8836744
• LogD (pH = 7.4): -1.3803434
• Log P: 0.40441903
• 摩尔折射率: 92.6543 cm^3
• 极化性: 35.64765 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.35
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5