3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide

• ChemBase编号: 437348
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N12[C@@H]([C@H](CCC(=O)N(CC(=O)c3ccc(cc3)O)C)CCC1)CCCC2
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H30N2O3/c1-22(15-20(25)17-7-10-18(24)11-8-17)21(26)12-9-16-5-4-14-23-13-3-2-6-19(16)23/h7-8,10-11,16,19,24H,2-6,9,12-15H2,1H3/t16-,19+/m0/s1
• InChIKey: MWWCIFZIDBSSRV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpropanamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.702131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57463586
• LogD (pH = 7.4): 0.97510535
• Log P: 1.2488388
• 摩尔折射率: 102.7795 cm^3
• 极化性: 39.88308 Å^3
• 极化表面积: 60.85 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: 2.91
• LOG S: -3.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6