8-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 731688
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C20H27N5O/c1-15-7-16(2)18(11-25-14-21-13-23-25)8-17(15)10-24-5-3-20(4-6-24)9-19(26)22-12-20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,22,26)
• InChIKey: MKCVRCHTHPSKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.680926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6421295
• LogD (pH = 7.4): -0.11964711
• Log P: 1.6235975
• 摩尔折射率: 115.0376 cm^3
• 极化性: 38.983162 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4