1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 860033
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H28N6O2/c1-15-22-8-13-25(15)9-5-18(28)26-11-6-21(7-12-26)19-17(23-14-24-19)4-10-27(21)20(29)16-2-3-16/h8,13-14,16H,2-7,9-12H2,1H3,(H,23,24)
• InChIKey: AJIZJYGZHROLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2297945
• LogD (pH = 7.4): -1.0185795
• Log P: -0.7627709
• 摩尔折射率: 108.2538 cm^3
• 极化性: 41.357327 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.2
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4