3-[3-(4-{2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

• ChemBase编号: 227887
• 分子式: C38H33ClN6O3
• 平均质量: 657.16002
• 单一同位素质量: 656.23026663
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(C2=Nc3c(Oc4c2cccc4)cccc3)CC1.Cl
• Canonical SMILES: O=C(N1CCN(CC1)C1=Nc2ccccc2Oc2c1cccc2)CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O.Cl
• InChI: InChI=1S/C38H32N6O3.ClH/c45-34(41-21-23-42(24-22-41)36-28-11-3-7-15-32(28)47-33-16-8-5-13-30(33)40-36)18-20-43-31-14-6-2-9-25(31)26-17-19-44-37(35(26)43)39-29-12-4-1-10-27(29)38(44)46;/h1-16H,17-24H2;1H
• InChIKey: YDZRERDNLDMVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-{2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride
• IUPAC传统名: 3-[3-(4-{2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)-3-oxopropyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

登记号

• PubChem SID: 164283797
• PubChem CID: 71755005

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1551495
• LogD (pH = 7.4): 5.1554093
• Log P: 5.1554127
• 摩尔折射率: 184.8452 cm^3
• 极化性: 68.96164 Å^3
• 极化表面积: 82.74 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds