N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 226566
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(Cn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H33N3O2/c1-17(2)15-27-16-21(19-9-3-4-10-20(19)24(27)29)23(28)25-14-18-8-7-13-26-12-6-5-11-22(18)26/h3-4,9-10,16-18,22H,5-8,11-15H2,1-2H3,(H,25,28)/t18-,22+/m0/s1
• InChIKey: QIDMHIBBVBTTAK-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164282476
• PubChem CID: 71753728

理论计算性质

• Acid pKa: 15.542596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24273159
• LogD (pH = 7.4): 1.0526508
• Log P: 3.1391265
• 摩尔折射率: 116.7773 cm^3
• 极化性: 44.8402 Å^3
• 极化表面积: 52.65 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