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

• ChemBase编号: 435902
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H32N4O2/c1-16(20-6-3-17(2)29-20)7-11-26-13-9-23(10-14-26)21-19(24-15-25-21)8-12-27(23)22(28)18-4-5-18/h3,6,15-16,18H,4-5,7-14H2,1-2H3,(H,24,25)
• InChIKey: ACXINXULHXKMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(5-methyl-2-furyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5219035
• LogD (pH = 7.4): 0.3880515
• Log P: 1.7970527
• 摩尔折射率: 113.6269 cm^3
• 极化性: 43.45931 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.16
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5