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

• ChemBase编号: 641030
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1=Cc3c(OC=C1)cccc3)CC2
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H24N4O2/c1-25-10-6-18-20(24-15-23-18)22(25)8-11-26(12-9-22)21(27)17-7-13-28-19-5-3-2-4-16(19)14-17/h2-5,7,13-15H,6,8-12H2,1H3,(H,23,24)
• InChIKey: GZCXHRVDWIMDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-benzoxepine-4-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1-benzoxepine-4-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1-benzoxepin-4-ylcarbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5591996
• LogD (pH = 7.4): 0.85872257
• Log P: 1.2264376
• 摩尔折射率: 109.6909 cm^3
• 极化性: 41.406723 Å^3

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.11