3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide

• ChemBase编号: 725400
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: n1oc(cc1CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(NCc1noc(c1)C(C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H31N3O2/c1-14(2)18-12-16(21-24-18)13-20-19(23)9-8-15-6-5-11-22-10-4-3-7-17(15)22/h12,14-15,17H,3-11,13H2,1-2H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: KFTWTHZXWARCPO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.360096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84898275
• LogD (pH = 7.4): 0.35823783
• Log P: 2.5588176
• 摩尔折射率: 95.6779 cm^3
• 极化性: 36.972862 Å^3
• 极化表面积: 58.37 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: 2.36
• LOG S: -3.65
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6