(1'R,2'R,6'R,7'R,8'S)-7'-iodo-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.02,6]undecane]-10'-one

• ChemBase编号: 160524
• 分子式: C12H16INO4
• 平均质量: 365.16421
• 单一同位素质量: 365.012406
• SMILES: [C@H]12[C@H]([C@@H]([C@@H]3[C@H]1OC(=O)N3)I)OC1(O2)CCCCC1
• Canonical SMILES: O=C1N[C@H]2[C@@H](O1)[C@@H]1[C@H]([C@@H]2I)OC2(O1)CCCCC2
• InChI: InChI=1S/C12H16INO4/c13-6-7-9(16-11(15)14-7)10-8(6)17-12(18-10)4-2-1-3-5-12/h6-10H,1-5H2,(H,14,15)/t6-,7-,8+,9-,10+/m1/s1
• InChIKey: OZRJPHOIRLYCMW-SPFKKGSWSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2'R,6'R,7'R,8'S)-7'-iodo-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.0^2,^6]undecane]-10'-one
• IUPAC传统名: (1'R,2'R,6'R,7'R,8'S)-7'-iodo-3',5',11'-trioxa-9'-azaspiro[cyclohexane-1,4'-tricyclo[6.3.0.0^2,^6]undecane]-10'-one
• 别名: (1R,2R,3R,4S,5R)-Hexahydro-7'-iodo-spiro[cyclohexane-1,2'-[5H-1,3]dioxolo[3,4]cyclopent[1,2-d]oxazol]-5'-one; (1R,2R,3R)-(4S)-Amino-1,2,3-trihydroxy-(5R)-iodocyclopentane 3,4-Carbamate 1,2-Cyclohexyl Ketal

登记号

• PubChem SID: 162254659
• PubChem CID: 71313368

理论计算性质

• Acid pKa: 11.417688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.329454
• LogD (pH = 7.4): 2.3294175
• Log P: 2.3294544
• 摩尔折射率: 69.6841 cm^3
• 极化性: 28.50857 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid

详细说明

Toronto Research Chemicals - A630820

Mannostatin intermediate.