1-[(1S,1'S,6'R,8'S)-10',12'-dioxa-3'-azaspiro[cycloheptane-1,4'-tetracyclo[6.3.1.01,6.09,11]dodecane]-3'-yl]ethan-1-one

• ChemBase编号: 189196
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: [C@@]123C4C(O4)[C@H](O1)C[C@H]2CC1(N(C3)C(=O)C)CCCCCC1
• Canonical SMILES: CC(=O)N1C[C@@]23O[C@H](C[C@H]2CC21CCCCCC2)C1C3O1
• InChI: InChI=1S/C17H25NO3/c1-11(19)18-10-17-12(8-13(21-17)14-15(17)20-14)9-16(18)6-4-2-3-5-7-16/h12-15H,2-10H2,1H3/t12-,13-,14?,15?,17+/m0/s1
• InChIKey: HBSVSXMSHFCYOY-HYRMGMASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,1'S,6'R,8'S)-10',12'-dioxa-3'-azaspiro[cycloheptane-1,4'-tetracyclo[6.3.1.0^1,^6.0^9,^1^1]dodecane]-3'-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,1'S,6'R,8'S)-10',12'-dioxa-3'-azaspiro[cycloheptane-1,4'-tetracyclo[6.3.1.0^1,^6.0^9,^1^1]dodecane]-3'-yl]ethanone

登记号

• PubChem SID: 164245106
• PubChem CID: 16397271

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6077356
• LogD (pH = 7.4): 1.607745
• Log P: 1.6077452
• 摩尔折射率: 76.7645 cm^3
• 极化性: 31.009113 Å^3
• 极化表面积: 42.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds