N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxamide

• ChemBase编号: 226558
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c(cn2C(C)C)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O2/c1-16(2)26-15-20(19-13-18(28-3)9-10-22(19)26)23(27)24-14-17-7-6-12-25-11-5-4-8-21(17)25/h9-10,13,15-17,21H,4-8,11-12,14H2,1-3H3,(H,24,27)/t17-,21+/m0/s1
• InChIKey: PWQNIIRPCYBCOI-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-isopropyl-5-methoxyindole-3-carboxamide

登记号

• PubChem SID: 164282468
• PubChem CID: 71753721

理论计算性质

• Acid pKa: 15.3283205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0593708
• LogD (pH = 7.4): 1.3996046
• Log P: 3.4248087
• 摩尔折射率: 113.6294 cm^3
• 极化性: 44.832462 Å^3
• 极化表面积: 46.5 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