(2R,10'R)-10'-methyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.02,7.011,16]octadecane]-2'(7'),11'(16'),12',14'-tetraen-6'-one

• ChemBase编号: 201964
• 分子式: C20H23NOS2
• 平均质量: 357.53272
• 单一同位素质量: 357.12210636
• SMILES: C12(C3=C(N4[C@](C1)(c1c(CC4)cccc1)C)CCCC3=O)SCCS2
• Canonical SMILES: O=C1CCCC2=C1C1(SCCS1)C[C@]1(N2CCc2c1cccc2)C
• InChI: InChI=1S/C20H23NOS2/c1-19-13-20(23-11-12-24-20)18-16(7-4-8-17(18)22)21(19)10-9-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3/t19-/m1/s1
• InChIKey: DAILSGQYKNVYKT-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10'R)-10'-methyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11'(16'),12',14'-tetraen-6'-one
• IUPAC传统名: (2R,10'R)-10'-methyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11'(16'),12',14'-tetraen-6'-one

登记号

• PubChem SID: 164257874
• PubChem CID: 7088441

理论计算性质

• Acid pKa: 19.529606
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2313778
• LogD (pH = 7.4): 4.153862
• Log P: 4.1968064
• 摩尔折射率: 105.0899 cm^3
• 极化性: 40.22204 Å^3
• 极化表面积: 20.31 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