1'-(5-chloropyridin-2-yl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 505005
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H22ClN5O/c20-14-3-4-16(21-11-14)24-9-6-19(7-10-24)17-15(22-12-23-17)5-8-25(19)18(26)13-1-2-13/h3-4,11-13H,1-2,5-10H2,(H,22,23)
• InChIKey: ZCGSWUPLWHBNST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2538925
• LogD (pH = 7.4): 1.7298862
• Log P: 1.7424264
• 摩尔折射率: 100.952 cm^3
• 极化性: 38.153946 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2