5-cyclopropanecarbonyl-1'-(3,5-difluoropyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 665785
• 分子式: C20H21F2N5O2
• 平均质量: 401.4098464
• 单一同位素质量: 401.16633138
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H21F2N5O2/c21-13-9-14(22)16(23-10-13)19(29)26-7-4-20(5-8-26)17-15(24-11-25-17)3-6-27(20)18(28)12-1-2-12/h9-12H,1-8H2,(H,24,25)
• InChIKey: FRAMPTBTHXVKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3,5-difluoropyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3,5-difluoropyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3,5-difluoropyridin-2-yl)carbonyl]-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): -0.049426492
• LogD (pH = 7.4): 0.39303273
• Log P: 0.405127
• 摩尔折射率: 100.3377 cm^3
• 极化性: 37.469692 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: -0.5
• LOG S: -3.01
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2