3-chloro-6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-2-carboxylic acid

• ChemBase编号: 753780
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc(C(=O)O)c(cc1)Cl)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ccc(c(n1)C(=O)O)Cl)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O2/c1-2-24-8-5-13-16(21-11-20-13)18(24)6-9-23(10-7-18)14-4-3-12(19)15(22-14)17(25)26/h3-4,11H,2,5-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: VSCKRURHHXDHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.143616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36898553
• LogD (pH = 7.4): -0.3545472
• Log P: -0.27774346
• 摩尔折射率: 100.9144 cm^3
• 极化性: 37.82033 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3