N-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase编号: 224370
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(C(=O)c2cc(NC(=O)C(=O)NC[C@H]3C4N(CCC3)CCCC4)ccc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)Nc1cccc(c1)C(=O)c1nccn1C)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C23H29N5O3/c1-27-13-10-24-21(27)20(29)16-6-4-8-18(14-16)26-23(31)22(30)25-15-17-7-5-12-28-11-3-2-9-19(17)28/h4,6,8,10,13-14,17,19H,2-3,5,7,9,11-12,15H2,1H3,(H,25,30)(H,26,31)/t17-,19?/m0/s1
• InChIKey: JOLWOGOITWIEIO-KKFHFHRHSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC传统名: N-[3-(1-methylimidazole-2-carbonyl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

登记号

• PubChem SID: 164280280
• PubChem CID: 51052327

理论计算性质

• Acid pKa: 11.073294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4290239
• LogD (pH = 7.4): -0.11801398
• Log P: 1.8148633
• 摩尔折射率: 119.3215 cm^3
• 极化性: 45.14462 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 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