N-(6-methoxypyridin-3-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase编号: 224180
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C(=O)NC[C@H]1C2N(CCC1)CCCC2)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)C(=O)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C18H26N4O3/c1-25-16-8-7-14(12-19-16)21-18(24)17(23)20-11-13-5-4-10-22-9-3-2-6-15(13)22/h7-8,12-13,15H,2-6,9-11H2,1H3,(H,20,23)(H,21,24)/t13-,15?/m0/s1
• InChIKey: NPIXDXZWLRRCOX-CFMCSPIPSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

登记号

• PubChem SID: 164280090
• PubChem CID: 51052166

理论计算性质

• Acid pKa: 10.753561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1362724
• LogD (pH = 7.4): -0.84065753
• Log P: 1.0561002
• 摩尔折射率: 96.0371 cm^3
• 极化性: 36.547226 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 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