2-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 828720
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(c2c(C#N)cccn2)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O/c21-12-17-6-3-7-22-20(17)24-9-8-23(13-19(25)14-24)18-10-15-4-1-2-5-16(15)11-18/h1-7,18-19,25H,8-11,13-14H2
• InChIKey: QCFKRRJRSJNNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.498996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30496794
• LogD (pH = 7.4): 1.4278611
• Log P: 2.6437454
• 摩尔折射率: 98.7248 cm^3
• 极化性: 37.262142 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.86
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2