(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate

• ChemBase编号: 190239
• 分子式: C30H49NO3
• 平均质量: 471.71496
• 单一同位素质量: 471.37124443
• SMILES: c1(cc(C(CC)(C)C)ccc1OCCCC(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)C(CC)(C)C
• Canonical SMILES: CCC(c1cc(ccc1OCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)C(CC)(C)C)(C)C
• InChI: InChI=1S/C30H49NO3/c1-7-29(3,4)24-16-17-27(25(21-24)30(5,6)8-2)33-20-12-15-28(32)34-22-23-13-11-19-31-18-10-9-14-26(23)31/h16-17,21,23,26H,7-15,18-20,22H2,1-6H3/t23-,26+/m0/s1
• InChIKey: VFIRJXUWSVPBAV-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate

登记号

• PubChem SID: 164246149
• PubChem CID: 6348280

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.063502
• LogD (pH = 7.4): 5.501868
• Log P: 7.3834724
• 摩尔折射率: 141.3456 cm^3
• 极化性: 55.898808 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 12
• 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