1'-(5-chloropyridine-3-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 862610
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(Cl)cnc1)CC2
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H22ClN5O2/c21-15-9-14(10-22-11-15)18(27)25-7-4-20(5-8-25)17-16(23-12-24-17)3-6-26(20)19(28)13-1-2-13/h9-13H,1-8H2,(H,23,24)
• InChIKey: RVDFNWMDTNZVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-chloropyridine-3-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-chloropyridine-3-carbonyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-chloropyridin-3-yl)carbonyl]-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): -0.11671354
• LogD (pH = 7.4): 0.32582223
• Log P: 0.33791748
• 摩尔折射率: 105.0817 cm^3
• 极化性: 39.901386 Å^3
• 极化表面积: 82.19 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: 0.4
• LOG S: -2.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2