3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(4,6-dimethylpyridin-3-yl)methyl]propanamide

• ChemBase编号: 670708
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N12[C@@H]([C@H](CCC(=O)NCc3c(cc(nc3)C)C)CCC1)CCCC2
• Canonical SMILES: O=C(NCc1cnc(cc1C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O/c1-15-12-16(2)21-13-18(15)14-22-20(24)9-8-17-6-5-11-23-10-4-3-7-19(17)23/h12-13,17,19H,3-11,14H2,1-2H3,(H,22,24)/t17-,19+/m0/s1
• InChIKey: GFNQFYZUODRTQB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(4,6-dimethylpyridin-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(4,6-dimethylpyridin-3-yl)methyl]propanamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.785225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7494295
• LogD (pH = 7.4): 0.21836409
• Log P: 2.452863
• 摩尔折射率: 98.0886 cm^3
• 极化性: 38.17734 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5