2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 722008
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N12[C@@H]([C@H](CNCC(=O)Nc3c(ccc(c3)C)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H31N3O2/c1-15-8-9-19(25-2)17(12-15)22-20(24)14-21-13-16-6-5-11-23-10-4-3-7-18(16)23/h8-9,12,16,18,21H,3-7,10-11,13-14H2,1-2H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: ZJCCSYUQYSCPGY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 12.026366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8665287
• LogD (pH = 7.4): -0.03843896
• Log P: 2.5142536
• 摩尔折射率: 102.5422 cm^3
• 极化性: 39.50382 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.0
• LOG S: -3.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6