methyl (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 651333
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N12[C@@H]([C@H](CN[C@H](C(=O)OC)Cc3ccc(cc3)O)CCC1)CCCC2
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O3/c1-25-20(24)18(13-15-7-9-17(23)10-8-15)21-14-16-5-4-12-22-11-3-2-6-19(16)22/h7-10,16,18-19,21,23H,2-6,11-14H2,1H3/t16-,18-,19+/m0/s1
• InChIKey: AVHBHVOJHHXEIG-YTQUADARSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl (2S)-2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}-3-(4-hydroxyphenyl)propanoate
• 别名: methyl (2S)-3-(4-hydroxyphenyl)-2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}propanoate

理论计算性质

JChem

• Acid pKa: 9.744392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8795699
• LogD (pH = 7.4): 0.8285945
• Log P: 2.159427
• 摩尔折射率: 98.6234 cm^3
• 极化性: 39.072704 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7