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

• ChemBase编号: 226689
• 分子式: C30H42N2O5
• 平均质量: 510.66488
• 单一同位素质量: 510.30937245
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CCCN3[C@@H]1CCCC3)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C30H42N2O5/c1-4-5-9-20-16-27(34)36-29-22-12-13-30(2,3)37-24(22)17-25(28(20)29)35-19-26(33)31-18-21-10-8-15-32-14-7-6-11-23(21)32/h16-17,21,23H,4-15,18-19H2,1-3H3,(H,31,33)/t21-,23+/m0/s1
• InChIKey: TWPYQZNXKNCYSC-JTHBVZDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282599
• PubChem CID: 71753844

理论计算性质

• Acid pKa: 15.011383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2433138
• LogD (pH = 7.4): 2.562898
• Log P: 4.61654
• 摩尔折射率: 144.3136 cm^3
• 极化性: 56.198456 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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