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

• ChemBase编号: 670510
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncoc1C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ncoc1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H23N5O3/c1-12-15(22-11-27-12)18(26)23-8-5-19(6-9-23)16-14(20-10-21-16)4-7-24(19)17(25)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,20,21)
• InChIKey: SXDYYJPSTWKKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(5-methyl-1,3-oxazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(5-methyl-1,3-oxazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(5-methyl-1,3-oxazol-4-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): -0.97570527
• LogD (pH = 7.4): -0.533246
• Log P: -0.5211517
• 摩尔折射率: 97.9209 cm^3
• 极化性: 36.69051 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.24
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2