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

• ChemBase编号: 227106
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: n1(c2cc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2cc1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(cc2)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-16(2)25-13-10-17-8-9-18(14-21(17)25)22(26)23-15-19-6-5-12-24-11-4-3-7-20(19)24/h8-10,13-14,16,19-20H,3-7,11-12,15H2,1-2H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: BLBYDEFNBYMLIX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(propan-2-yl)-1H-indole-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-isopropylindole-6-carboxamide

登记号

• PubChem SID: 164283016
• PubChem CID: 71754243

理论计算性质

• Acid pKa: 14.980667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21699183
• LogD (pH = 7.4): 1.5570967
• Log P: 3.58248
• 摩尔折射率: 107.1662 cm^3
• 极化性: 42.334362 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 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