N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 226541
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(c(n(c(c1)C)c1c(OC)cccc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccccc1n1c(C)cc(c1C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O2/c1-17-15-20(18(2)27(17)22-11-4-5-12-23(22)29-3)24(28)25-16-19-9-8-14-26-13-7-6-10-21(19)26/h4-5,11-12,15,19,21H,6-10,13-14,16H2,1-3H3,(H,25,28)/t19-,21+/m0/s1
• InChIKey: WWWPMXSHPMVFQG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide

登记号

• PubChem SID: 164282451
• PubChem CID: 71753704

理论计算性质

• Acid pKa: 15.186227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1061305
• LogD (pH = 7.4): 0.42936242
• Log P: 2.4728
• 摩尔折射率: 128.5306 cm^3
• 极化性: 45.688213 Å^3
• 极化表面积: 46.5 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