2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 349770
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H25N3O2/c20-13-15-12-14-4-1-2-5-16(14)21-18(15)22-9-7-19(8-10-22)17(23)6-3-11-24-19/h12,17,23H,1-11H2
• InChIKey: CDIHPQUSWSIUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.294665
• LogD (pH = 7.4): 2.300681
• Log P: 2.3007584
• 摩尔折射率: 93.2918 cm^3
• 极化性: 35.31905 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 1