6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 735549
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H26N4O2/c1-2-5-18-10-19(27-24-18)12-23-21(26)15-8-9-20(22-11-15)25-13-16-6-3-4-7-17(16)14-25/h3-4,8-11,16-17H,2,5-7,12-14H2,1H3,(H,23,26)/t16-,17+
• InChIKey: HRZORIYYTBTCTF-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.272302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9289703
• LogD (pH = 7.4): 3.0158806
• Log P: 3.0171185
• 摩尔折射率: 107.3704 cm^3
• 极化性: 39.30281 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6