10'-methoxy-6,6-dimethyl-4'-(thiophen-2-yl)-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraene

• ChemBase编号: 191814
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N12C3(Oc4c(C2CC(=N1)c1sccc1)cccc4OC)CC(OCC3)(C)C
• Canonical SMILES: COc1cccc2c1OC1(CCOC(C1)(C)C)N1C2CC(=N1)c1cccs1
• InChI: InChI=1S/C21H24N2O3S/c1-20(2)13-21(9-10-25-20)23-16(12-15(22-23)18-8-5-11-27-18)14-6-4-7-17(24-3)19(14)26-21/h4-8,11,16H,9-10,12-13H2,1-3H3
• InChIKey: GEGZPNAYWBGVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10'-methoxy-6,6-dimethyl-4'-(thiophen-2-yl)-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene
• IUPAC传统名: 10'-methoxy-6,6-dimethyl-4'-(thiophen-2-yl)-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene

登记号

• PubChem SID: 164247724
• PubChem CID: 3708635

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1408024
• LogD (pH = 7.4): 4.140887
• Log P: 4.1408877
• 摩尔折射率: 103.762 cm^3
• 极化性: 40.84458 Å^3
• 极化表面积: 43.29 Å^2
• 可自由旋转的化学键: 2
• 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