N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 226704
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: n1(c2c(cc1)cc(cc2)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc2c1ccc(c2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-17-7-8-21-18(15-17)9-13-25(21)14-10-22(26)23-16-19-5-4-12-24-11-3-2-6-20(19)24/h7-9,13,15,19-20H,2-6,10-12,14,16H2,1H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: VUEMIHAOTMCHIH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-methylindol-1-yl)propanamide

登记号

• PubChem SID: 164282614
• PubChem CID: 71753858

理论计算性质

• Acid pKa: 16.23373
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0067049353
• LogD (pH = 7.4): 1.3262888
• Log P: 3.3799314
• 摩尔折射率: 106.5678 cm^3
• 极化性: 42.557808 Å^3
• 极化表面积: 37.27 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