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

• ChemBase编号: 226793
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1c(OC)cccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C28H33N3O3/c1-34-26-14-5-2-9-21(26)18-31-19-24(22-11-3-4-12-23(22)28(31)33)27(32)29-17-20-10-8-16-30-15-7-6-13-25(20)30/h2-5,9,11-12,14,19-20,25H,6-8,10,13,15-18H2,1H3,(H,29,32)/t20-,25+/m0/s1
• InChIKey: XBXSCSYBOVTDTK-NBGIEHNGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282703
• PubChem CID: 71753945

理论计算性质

• Acid pKa: 15.331762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07976747
• LogD (pH = 7.4): 1.3751495
• Log P: 3.461625
• 摩尔折射率: 134.1089 cm^3
• 极化性: 51.424473 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 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