1'-[(6-chloro-2H-chromen-3-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 747132
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC1=Cc3c(OC1)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H25ClN4O/c1-25-7-4-18-20(24-14-23-18)21(25)5-8-26(9-6-21)12-15-10-16-11-17(22)2-3-19(16)27-13-15/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,23,24)
• InChIKey: QJZXYOVBJOJFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(6-chloro-2H-chromen-3-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(6-chloro-2H-chromen-3-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(6-chloro-2H-chromen-3-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4349
• LogD (pH = 7.4): 0.9511823
• Log P: 2.1257153
• 摩尔折射率: 109.8163 cm^3
• 极化性: 41.984898 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.69
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 2