3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

• ChemBase编号: 165034
• 分子式: C21H22Cl2FN5O
• 平均质量: 450.3366832
• 单一同位素质量: 449.11854393
• SMILES: n1cc(cn1C1CCNCC1)c1ccc(c(n1)N)O[C@@H](c1c(ccc(c1Cl)F)Cl)C
• Canonical SMILES: Nc1nc(ccc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
• InChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-5-4-17(28-21(18)25)13-10-27-29(11-13)14-6-8-26-9-7-14/h2-5,10-12,14,26H,6-9H2,1H3,(H2,25,28)/t12-/m1/s1
• InChIKey: ZSDTZQWYOPVQMX-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
• IUPAC传统名: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
• 别名: 1,2,3,5,6,10b-Hexahydro-8,9-dimethoxypyrrolo[2,1-a]isoquinoline; Crispine A

登记号

• CAS号: 15889-93-7
• PubChem SID: 162259167
• PubChem CID: 71315006

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6262698
• LogD (pH = 7.4): 1.349926
• Log P: 3.9599671
• 摩尔折射率: 128.0596 cm^3
• 极化性: 45.658627 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C783500

Crispine A is a tricyclic indolizidine alkaloid as potent α2-adrenoceptor antagonist.

参考文献

• Cheng, Y., et al.: Biochem. Pharmacol., 22, 3099 (1973)
• Kassack, M., et al.: J. Biomol. Screen, 7, 233 (1973)
• Wittig, T., et al.: J. Med. Chem., 47, 4155 (1973)