1-(4-bromophenyl)-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl]ethan-1-ol

• ChemBase编号: 183089
• 分子式: C23H25BrN2O
• 平均质量: 425.3614
• 单一同位素质量: 424.11502543
• SMILES: n12c3c(c4c1ccc(c4)C)CCC[C@@H]3N(CC(c1ccc(cc1)Br)O)CC2
• Canonical SMILES: Brc1ccc(cc1)C(CN1CCn2c3[C@@H]1CCCc3c1c2ccc(c1)C)O
• InChI: InChI=1S/C23H25BrN2O/c1-15-5-10-20-19(13-15)18-3-2-4-21-23(18)26(20)12-11-25(21)14-22(27)16-6-8-17(24)9-7-16/h5-10,13,21-22,27H,2-4,11-12,14H2,1H3/t21-,22?/m0/s1
• InChIKey: ZMUNWOYASSHYBX-HMTLIYDFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]ethan-1-ol
• IUPAC传统名: 1-(4-bromophenyl)-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]ethanol

登记号

• PubChem SID: 164238999
• PubChem CID: 16395613

理论计算性质

• Acid pKa: 14.078153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6606224
• LogD (pH = 7.4): 5.1429667
• Log P: 5.3506618
• 摩尔折射率: 113.9133 cm^3
• 极化性: 44.785652 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds