2-methoxy-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile

• ChemBase编号: 839059
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c(N2CCC3(OCCC3)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H19N3O2/c1-19-14-12(11-16)13(3-7-17-14)18-8-5-15(6-9-18)4-2-10-20-15/h3,7H,2,4-6,8-10H2,1H3
• InChIKey: MKNOQTXWALIGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(1-oxa-8-azaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4451926
• LogD (pH = 7.4): 1.4472259
• Log P: 1.447252
• 摩尔折射率: 76.7341 cm^3
• 极化性: 28.901545 Å^3
• 极化表面积: 58.38 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: 0
• Log P: 2.25
• LOG S: -3.38
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 2