(2R)-4',4'-dimethyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.02,7.011,16]octadecane]-2'(7'),11',13',15'-tetraen-6'-one

• ChemBase编号: 184651
• 分子式: C21H25NOS2
• 平均质量: 371.5593
• 单一同位素质量: 371.13775643
• SMILES: C12=C(N3C(CC41SCCS4)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C1(SCCS1)CC1N2CCc2c1cccc2
• InChI: InChI=1S/C21H25NOS2/c1-20(2)11-17-19(18(23)13-20)21(24-9-10-25-21)12-16-15-6-4-3-5-14(15)7-8-22(16)17/h3-6,16H,7-13H2,1-2H3
• InChIKey: QTVLAXQYDPELMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4',4'-dimethyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11',13',15'-tetraen-6'-one
• IUPAC传统名: (2R)-4',4'-dimethyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11',13',15'-tetraen-6'-one

登记号

• PubChem SID: 164240561
• PubChem CID: 3699113

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4183662
• LogD (pH = 7.4): 4.446016
• Log P: 4.503296
• 摩尔折射率: 109.4754 cm^3
• 极化性: 42.066303 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