N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)-1H-indole-6-carboxamide

• ChemBase编号: 226972
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12n(ccc2ccc(c1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCn1ccc2c1cc(cc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O2/c1-27-14-13-25-12-9-17-7-8-18(15-21(17)25)22(26)23-16-19-5-4-11-24-10-3-2-6-20(19)24/h7-9,12,15,19-20H,2-6,10-11,13-14,16H2,1H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: VRXKASPWJOLRIR-VQTJNVASSA-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-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2-methoxyethyl)indole-6-carboxamide

登记号

• PubChem SID: 164282882
• PubChem CID: 71754115

理论计算性质

• Acid pKa: 14.9810915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6033704
• LogD (pH = 7.4): 0.7367249
• Log P: 2.7621214
• 摩尔折射率: 109.0423 cm^3
• 极化性: 43.000347 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