6-[(diethylamino)methyl]-5-hydroxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 216949
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CN(CC)CC)O)ccn4)cccc3
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1)CC
• InChI: InChI=1S/C23H21N3O2/c1-3-25(4-2)13-17-19(27)10-9-18-20(17)16-11-12-24-21-14-7-5-6-8-15(14)23(28)26(18)22(16)21/h5-12,27H,3-4,13H2,1-2H3
• InChIKey: YVBNHHXYXPVJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-5-hydroxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 6-[(diethylamino)methyl]-5-hydroxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164272859
• PubChem CID: 8016452

理论计算性质

• Acid pKa: 7.389902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39191532
• LogD (pH = 7.4): 1.8033541
• Log P: 2.081838
• 摩尔折射率: 109.9831 cm^3
• 极化性: 45.73541 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 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