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

• ChemBase编号: 227775
• 分子式: C29H43N3O2
• 平均质量: 465.67062
• 单一同位素质量: 465.33552763
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCCC2)CC(C)C
• Canonical SMILES: CC(CN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C29H43N3O2/c1-21(2)20-32-28(34)24-13-5-4-12-23(24)26(29(32)15-7-3-8-16-29)27(33)30-19-22-11-10-18-31-17-9-6-14-25(22)31/h4-5,12-13,21-22,25-26H,3,6-11,14-20H2,1-2H3,(H,30,33)/t22-,25+,26?/m0/s1
• InChIKey: QYOCZGINUVALFF-OTRRWNHKSA-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-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-methylpropyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164283685
• PubChem CID: 71754895

理论计算性质

• Acid pKa: 15.779669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1397114
• LogD (pH = 7.4): 2.4593086
• Log P: 4.5129514
• 摩尔折射率: 137.6747 cm^3
• 极化性: 53.49483 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