2-iodo-1-[(2S,2'S,7'R,15'S)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-4-yl]ethan-1-one

• ChemBase编号: 184689
• 分子式: C25H40INO2
• 平均质量: 513.49507
• 单一同位素质量: 513.21037753
• SMILES: N1(C(O[C@@]2([C@@]3(C(C4C([C@@]5([C@@H](CC4)CCCC5)C)CC3)CC2)C)C1)(C)C)C(=O)CI
• Canonical SMILES: ICC(=O)N1C[C@]2(OC1(C)C)CCC1[C@]2(C)CCC2C1CC[C@@H]1[C@]2(C)CCCC1
• InChI: InChI=1S/C25H40INO2/c1-22(2)27(21(28)15-26)16-25(29-22)14-11-20-18-9-8-17-7-5-6-12-23(17,3)19(18)10-13-24(20,25)4/h17-20H,5-16H2,1-4H3/t17-,18?,19?,20?,23+,24+,25-/m1/s1
• InChIKey: RWFLLQUFBKGYBI-TXHVZOOWSA-N

名称和登记号

名称

• IUPAC标准名: 2-iodo-1-[(2S,2'S,7'R,15'S)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-4-yl]ethan-1-one
• IUPAC传统名: 2-iodo-1-[(2S,2'S,7'R,15'S)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-4-yl]ethanone

登记号

• PubChem SID: 164240599
• PubChem CID: 16396055

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.764642
• LogD (pH = 7.4): 5.764642
• Log P: 5.764642
• 摩尔折射率: 125.6812 cm^3
• 极化性: 49.884274 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 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