N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({3-benzyl-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 226715
• 分子式: C34H42N2O5
• 平均质量: 558.70768
• 单一同位素质量: 558.30937245
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)OC(CC1)(C)C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C34H42N2O5/c1-22-26(18-23-10-5-4-6-11-23)33(38)40-32-25-14-15-34(2,3)41-28(25)19-29(31(22)32)39-21-30(37)35-20-24-12-9-17-36-16-8-7-13-27(24)36/h4-6,10-11,19,24,27H,7-9,12-18,20-21H2,1-3H3,(H,35,37)/t24-,27+/m0/s1
• InChIKey: WRGGCYVKSFCTKI-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({3-benzyl-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({3-benzyl-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164282625
• PubChem CID: 71753869

理论计算性质

• Acid pKa: 14.971693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8835309
• LogD (pH = 7.4): 3.203115
• Log P: 5.2567573
• 摩尔折射率: 159.5637 cm^3
• 极化性: 62.105904 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds