1'-(isoquinolin-1-yl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 469143
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(c1c3c(ccn1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)c1nccc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5/c1-2-12-27-13-8-19-20(25-16-24-19)22(27)9-14-26(15-10-22)21-18-6-4-3-5-17(18)7-11-23-21/h3-7,11,16H,2,8-10,12-15H2,1H3,(H,24,25)
• InChIKey: ZCPDZTYORJHOOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33711833
• LogD (pH = 7.4): 2.0727065
• Log P: 3.0004983
• 摩尔折射率: 110.1996 cm^3
• 极化性: 42.929577 Å^3
• 极化表面积: 48.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.6
• 极化表面积: 48.05 Å^2