(5r,7r)-5,7-dimethyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase编号: 197989
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N12C(N3C[C@@](C2)(C[C@@](C1)(C3)C)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)22-16-7-5-15(6-8-16)17-20-10-18(3)9-19(4,12-20)13-21(17)11-18/h5-8,14,17H,9-13H2,1-4H3/t17?,18-,19+
• InChIKey: UKMSPUNRBGVRKA-YQQQUEKLSA-N

名称和登记号

名称

• IUPAC标准名: (5r,7r)-5,7-dimethyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• IUPAC传统名: (1r,5R,7S)-2-(4-isopropoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane

登记号

• PubChem SID: 164253899
• PubChem CID: 907641

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8464792
• LogD (pH = 7.4): 3.6555612
• Log P: 3.6868021
• 摩尔折射率: 89.8962 cm^3
• 极化性: 35.830585 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 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