N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(5-methoxy-1H-indol-1-yl)acetamide

• ChemBase编号: 226764
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O2/c1-26-18-7-8-20-16(13-18)9-12-24(20)15-21(25)22-14-17-5-4-11-23-10-3-2-6-19(17)23/h7-9,12-13,17,19H,2-6,10-11,14-15H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: HIBCAEHUWWUHBT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(5-methoxy-1H-indol-1-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(5-methoxyindol-1-yl)acetamide

登记号

• PubChem SID: 164282674
• PubChem CID: 71753916

理论计算性质

• Acid pKa: 15.652915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9014002
• LogD (pH = 7.4): 0.4181838
• Log P: 2.471826
• 摩尔折射率: 103.2904 cm^3
• 极化性: 41.43829 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