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

• ChemBase编号: 517549
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CC(n1c(CN2CCC3(CC2)N(C)CCc2c3nc[nH]2)nc2c1cccc2)C
• InChI: InChI=1S/C22H30N6/c1-16(2)28-19-7-5-4-6-17(19)25-20(28)14-27-12-9-22(10-13-27)21-18(23-15-24-21)8-11-26(22)3/h4-7,15-16H,8-14H2,1-3H3,(H,23,24)
• InChIKey: QJQDMVYDEQPWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3275907
• LogD (pH = 7.4): 1.1785439
• Log P: 1.9447427
• 摩尔折射率: 112.7359 cm^3
• 极化性: 44.61553 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.36
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3