N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide

• ChemBase编号: 226765
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(cn(c2c1cccc2)CCOC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1cc(c2c1cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-14-13-25-16-19(18-8-2-3-10-21(18)25)22(26)23-15-17-7-6-12-24-11-5-4-9-20(17)24/h2-3,8,10,16-17,20H,4-7,9,11-15H2,1H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: BDMDXXXAGHHACQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)indole-3-carboxamide

登记号

• PubChem SID: 164282675
• PubChem CID: 71753917

理论计算性质

• Acid pKa: 15.166609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6000817
• LogD (pH = 7.4): 0.7483334
• Log P: 2.7621214
• 摩尔折射率: 109.0423 cm^3
• 极化性: 43.005207 Å^3
• 极化表面积: 46.5 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