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

• ChemBase编号: 228233
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccncc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(Cc2ccncc2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H30N4O2/c31-25(28-16-20-6-5-15-29-14-4-3-9-24(20)29)23-18-30(17-19-10-12-27-13-11-19)26(32)22-8-2-1-7-21(22)23/h1-2,7-8,10-13,18,20,24H,3-6,9,14-17H2,(H,28,31)/t20-,24+/m0/s1
• InChIKey: CFQFQGVMWIOBBI-GBXCKJPGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284143
• PubChem CID: 71755348

理论计算性质

• Acid pKa: 15.222924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0897124
• LogD (pH = 7.4): 0.31353086
• Log P: 2.401624
• 摩尔折射率: 125.4888 cm^3
• 极化性: 48.006924 Å^3
• 极化表面积: 65.54 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