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

• ChemBase编号: 226585
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3O/c1-16(2)25-15-19(18-9-3-4-11-21(18)25)22(26)23-14-17-8-7-13-24-12-6-5-10-20(17)24/h3-4,9,11,15-17,20H,5-8,10,12-14H2,1-2H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: DYZYWLXCIRNQDI-FXAWDEMLSA-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-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-isopropylindole-3-carboxamide

登记号

• PubChem SID: 164282495
• PubChem CID: 71753746

理论计算性质

• Acid pKa: 15.1646185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22029893
• LogD (pH = 7.4): 1.5687692
• Log P: 3.58248
• 摩尔折射率: 107.1662 cm^3
• 极化性: 42.339287 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