6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 584716
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2ncc(C#N)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2/c17-9-14-3-4-15(18-10-14)20-7-8-22-13-16(21,12-20)11-19-5-1-2-6-19/h3-4,10,21H,1-2,5-8,11-13H2
• InChIKey: GIVXDDCPEWSRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-3-carbonitrile
• 别名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.266957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.444575
• LogD (pH = 7.4): -0.9123492
• Log P: 0.8135463
• 摩尔折射率: 84.8515 cm^3
• 极化性: 32.208115 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -0.89
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3