2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 759488
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-14-9-15(2)20-17(16(14)10-19)22-7-8-24-13-18(23,12-22)11-21-5-3-4-6-21/h9,23H,3-8,11-13H2,1-2H3
• InChIKey: GQGXTGULXFNMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.266844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8059624
• LogD (pH = 7.4): -0.22711845
• Log P: 1.4583378
• 摩尔折射率: 94.4842 cm^3
• 极化性: 35.734352 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: 1.72
• LOG S: -2.03
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3