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

• ChemBase编号: 192037
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCN/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)/NCCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C22H32N2O2/c1-11(17-15(25)9-13-19(17)21(13,3)4)23-7-8-24-12(2)18-16(26)10-14-20(18)22(14,5)6/h13-14,19-20,23-24H,7-10H2,1-6H3/b17-11+,18-12+/t13-,14-,19-,20-/m1/s1
• InChIKey: RDFNRVHPWNOKND-ZXNPFEPCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247947
• PubChem CID: 16397779

理论计算性质

• Acid pKa: 19.263325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8283077
• LogD (pH = 7.4): 1.8779432
• Log P: 1.8786141
• 摩尔折射率: 105.9728 cm^3
• 极化性: 40.26666 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 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