(2S,12'S)-12'-methyl-13'-oxa-10'-azaspiro[1,3-dithiolane-2,16'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2'(7'),3',5',11'(15')-tetraen-14'-one

• ChemBase编号: 184199
• 分子式: C18H19NO2S2
• 平均质量: 345.47896
• 单一同位素质量: 345.08572085
• SMILES: C12=C(N3C(CC41SCCS4)c1c(CC3)cccc1)[C@@H](OC2=O)C
• Canonical SMILES: C[C@@H]1OC(=O)C2=C1N1CCc3c(C1CC12SCCS1)cccc3
• InChI: InChI=1S/C18H19NO2S2/c1-11-16-15(17(20)21-11)18(22-8-9-23-18)10-14-13-5-3-2-4-12(13)6-7-19(14)16/h2-5,11,14H,6-10H2,1H3/t11-,14?/m0/s1
• InChIKey: ZOMQCBNEIHWLRV-ZSOXZCCMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,12'S)-12'-methyl-13'-oxa-10'-azaspiro[1,3-dithiolane-2,16'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5',11'(15')-tetraen-14'-one
• IUPAC传统名: (2S,12'S)-12'-methyl-13'-oxa-10'-azaspiro[1,3-dithiolane-2,16'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2'(7'),3',5',11'(15')-tetraen-14'-one

登记号

• PubChem SID: 164240109
• PubChem CID: 16395912

理论计算性质

• Acid pKa: 15.111289
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2750738
• LogD (pH = 7.4): 3.5347536
• Log P: 3.53931
• 摩尔折射率: 96.6232 cm^3
• 极化性: 37.22685 Å^3
• 极化表面积: 29.54 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