N-(3-hydroxyphenyl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase编号: 224110
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(C(=O)NC[C@H]1C2N(CCC1)CCCC2)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)C(=O)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C18H25N3O3/c22-15-7-3-6-14(11-15)20-18(24)17(23)19-12-13-5-4-10-21-9-2-1-8-16(13)21/h3,6-7,11,13,16,22H,1-2,4-5,8-10,12H2,(H,19,23)(H,20,24)/t13-,16?/m0/s1
• InChIKey: DOMSQBWWIOQTAW-KNVGNIICSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyphenyl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC传统名: N-(3-hydroxyphenyl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

登记号

• PubChem SID: 164280020
• PubChem CID: 51052098

理论计算性质

• Acid pKa: 9.031366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6513888
• LogD (pH = 7.4): -0.34054768
• Log P: 0.927877
• 摩尔折射率: 93.3982 cm^3
• 极化性: 35.514732 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds