N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 227339
• 分子式: C28H41N3O3
• 平均质量: 467.64344
• 单一同位素质量: 467.31479219
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H41N3O3/c1-34-19-18-31-27(33)23-12-4-3-11-22(23)25(28(31)14-6-2-7-15-28)26(32)29-20-21-10-9-17-30-16-8-5-13-24(21)30/h3-4,11-12,21,24-25H,2,5-10,13-20H2,1H3,(H,29,32)/t21-,24+,25?/m0/s1
• InChIKey: INOVFWMWUAKSFU-NFJZVGLOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164283249
• PubChem CID: 71754467

理论计算性质

• Acid pKa: 15.673031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15155676
• LogD (pH = 7.4): 1.1680301
• Log P: 3.2216728
• 摩尔折射率: 134.974 cm^3
• 极化性: 52.340946 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