3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide

• ChemBase编号: 560450
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(CN(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H31N3O2/c1-14-17(15(2)24-20-14)13-21(3)19(23)10-9-16-7-6-12-22-11-5-4-8-18(16)22/h16,18H,4-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: HYDIPGHPQDOFJX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpropanamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4629452
• LogD (pH = 7.4): -0.2556836
• Log P: 1.9448967
• 摩尔折射率: 96.6927 cm^3
• 极化性: 36.893883 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5