(1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene dihydrochloride

• ChemBase编号: 180633
• 分子式: C20H27Cl2N3
• 平均质量: 380.35448
• 单一同位素质量: 379.15820324
• SMILES: c12[C@@H]3N([C@H]4[C@H]5[C@@H]([C@H]3CC4)NCCC5)CCc1c1c([nH]2)cccc1.Cl.Cl
• Canonical SMILES: C1CC[C@@H]2[C@H](N1)[C@H]1CC[C@H]2N2[C@H]1c1[nH]c3c(c1CC2)cccc3.Cl.Cl
• InChI: InChI=1S/C20H25N3.2ClH/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18;;/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2;2*1H/t14-,15-,17+,18-,20+;;/m0../s1
• InChIKey: AJFJKGLXKPEJMU-WJSUCZTPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene dihydrochloride
• IUPAC传统名: (1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene dihydrochloride

登记号

• PubChem SID: 164236543
• PubChem CID: 52993127

理论计算性质

• Acid pKa: 16.36755
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.462022
• LogD (pH = 7.4): -0.24578363
• Log P: 2.6373053
• 摩尔折射率: 92.9427 cm^3
• 极化性: 37.765114 Å^3
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Rare Genuine Natural Compounds