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

• ChemBase编号: 596298
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H28N4O/c28-22(16-5-6-16)27-10-7-20-21(25-15-24-20)23(27)8-11-26(12-9-23)19-13-17-3-1-2-4-18(17)14-19/h1-4,15-16,19H,5-14H2,(H,24,25)
• InChIKey: SSTJVGXGEBFVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-1'-(2,3-dihydro-1H-inden-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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): -1.438507
• LogD (pH = 7.4): 0.3743325
• Log P: 1.9832664
• 摩尔折射率: 109.8395 cm^3
• 极化性: 42.17782 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: 2.21
• LOG S: -3.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2