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

• ChemBase编号: 227186
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: n1(cc(c2c1cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H33N3O/c1-17(2)26-16-19(20-9-3-4-11-22(20)26)14-23(27)24-15-18-8-7-13-25-12-6-5-10-21(18)25/h3-4,9,11,16-18,21H,5-8,10,12-15H2,1-2H3,(H,24,27)/t18-,21+/m0/s1
• InChIKey: NZHDYSSAFQYVBW-GHTZIAJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283096
• PubChem CID: 71754318

理论计算性质

• Acid pKa: 16.17043
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18941888
• LogD (pH = 7.4): 1.5090028
• Log P: 3.5626454
• 摩尔折射率: 111.2176 cm^3
• 极化性: 44.399586 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