(1S,2Z,5R)-2-{1-[(2-{[2-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)ethyl]disulfanyl}ethyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase编号: 192969
• 分子式: C24H36N2O2S2
• 平均质量: 448.68484
• 单一同位素质量: 448.2218204
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCSSCCN/C(=C\1/[C@@H]2C([C@@H]2CC1=O)(C)C)/C)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCSSCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C24H36N2O2S2/c1-13(19-17(27)11-15-21(19)23(15,3)4)25-7-9-29-30-10-8-26-14(2)20-18(28)12-16-22(20)24(16,5)6/h15-16,21-22,25-26H,7-12H2,1-6H3/b19-13+,20-14+/t15-,16-,21-,22-/m1/s1
• InChIKey: SZFRXFHQDNKSIE-LRJKJTCDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2Z,5R)-2-{1-[(2-{[2-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)ethyl]disulfanyl}ethyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC传统名: (1S,2Z,5R)-2-{1-[(2-{[2-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)ethyl]disulfanyl}ethyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

登记号

• PubChem SID: 164248879
• PubChem CID: 16397967

理论计算性质

• Acid pKa: 19.274296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4511383
• LogD (pH = 7.4): 2.5469995
• Log P: 2.5482934
• 摩尔折射率: 131.3162 cm^3
• 极化性: 50.117172 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds