N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[1-(2-methoxyethyl)-1H-indol-3-yl]acetamide

• ChemBase编号: 226791
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(cn(c2c1cccc2)CCOC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COCCn1cc(c2c1cccc2)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O2/c1-28-14-13-26-17-19(20-8-2-3-10-22(20)26)15-23(27)24-16-18-7-6-12-25-11-5-4-9-21(18)25/h2-3,8,10,17-18,21H,4-7,9,11-16H2,1H3,(H,24,27)/t18-,21+/m0/s1
• InChIKey: UXSANNAFYIKTLF-GHTZIAJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282701
• PubChem CID: 71753943

理论计算性质

• Acid pKa: 16.056616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6309396
• LogD (pH = 7.4): 0.6886443
• Log P: 2.742287
• 摩尔折射率: 113.0937 cm^3
• 极化性: 45.06166 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7
• 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