5-cyclobutanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 527201
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2)C1CCC1
• InChI: InChI=1S/C24H30N4O/c29-23(17-6-3-7-17)28-11-8-21-22(26-16-25-21)24(28)9-12-27(13-10-24)20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,16-17,20H,3,6-15H2,(H,25,26)
• InChIKey: MVKNJZWGXQTEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99393886
• LogD (pH = 7.4): 0.8189012
• Log P: 2.427835
• 摩尔折射率: 114.4405 cm^3
• 极化性: 44.02059 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2