(1S,4S,8S,11S,15R)-1-({4-[(1S,4S,8S,11S,15R)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium-1-ylmethyl]phenyl}methyl)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium

• ChemBase编号: 1999
• 分子式: C28H48Cu2N8++
• 平均质量: 623.82632
• 单一同位素质量: 622.25938858
• SMILES: C1CN2CCN3CCC[N@@+]4(CCN(C1)[Cu@@]234)Cc1ccc(C[N@@+]23CCCN4CCN5CCCN(CC2)[Cu@]345)cc1
• Canonical SMILES: C1CN2CC[N@@+]3([Cu@]42N(C1)CCN4CCC3)Cc1ccc(cc1)C[N@@+]12CCCN3[Cu@@]42N(CC1)CCCN4CC3
• InChI: InChI=1S/C28H48N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;2*+4
• InChIKey: FXKCQEUBRKEWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,8S,11S,15R)-1-({4-[(1S,4S,8S,11S,15R)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium-1-ylmethyl]phenyl}methyl)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium
• IUPAC传统名: @cu-bicyclam
• 别名: Cu-Bicyclam

登记号

• PubChem SID: 160965454; 46505201
• PubChem CID: 23644096

理论计算性质

JChem

• Acid pKa: 18.621817
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -7.4386578
• LogD (pH = 7.4): -7.1487484
• Log P: -7.144348
• 摩尔折射率: 151.4174 cm^3
• 极化性: 64.93306 Å^3
• 极化表面积: 19.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.05
• LOG S: -3.91
• 溶解度: 8.64e-02 g/l

详细说明

DrugBank - DB02250

Drug information: experimental