6-[(diethylamino)methyl]-5-hydroxy-16,17-dimethoxy-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: 217343
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CN(CC)CC)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)CC
• InChI: InChI=1S/C25H25N3O4/c1-5-27(6-2)13-16-18(29)9-8-17-20(16)15-11-12-26-22-14-7-10-19(31-3)24(32-4)21(14)25(30)28(17)23(15)22/h7-12,29H,5-6,13H2,1-4H3
• InChIKey: RFCSBBBTTUECSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-5-hydroxy-16,17-dimethoxy-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-16,17-dimethoxy-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: 164273253
• PubChem CID: 16407402

理论计算性质

• Acid pKa: 7.3898997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.076357484
• LogD (pH = 7.4): 1.4880118
• Log P: 1.7664958
• 摩尔折射率: 122.9095 cm^3
• 极化性: 50.68026 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 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