9-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 320807
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC2(CC1)CCOCC2)C
• Canonical SMILES: Cc1c(CN2CCC3(CC2)CCOCC3)cc(n1n1cnnc1)C
• InChI: InChI=1S/C18H27N5O/c1-15-11-17(16(2)23(15)22-13-19-20-14-22)12-21-7-3-18(4-8-21)5-9-24-10-6-18/h11,13-14H,3-10,12H2,1-2H3
• InChIKey: KGNSWYQJMCROCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8877678
• LogD (pH = 7.4): -1.1403941
• Log P: 0.005481816
• 摩尔折射率: 100.8243 cm^3
• 极化性: 36.247356 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.22
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 3