2-(3-methylbut-2-en-1-yl)-8-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 460746
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1nnnn1c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-16(2)8-11-25-15-20(14-18(25)27)9-12-24(13-10-20)19-21-22-23-26(19)17-6-4-3-5-7-17/h3-8H,9-15H2,1-2H3
• InChIKey: HDOUJBVQBXUKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-(1-phenyl-1,2,3,4-tetrazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-(1-phenyl-1H-tetrazol-5-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6041842
• LogD (pH = 7.4): 2.6041849
• Log P: 2.6041849
• 摩尔折射率: 108.5741 cm^3
• 极化性: 40.239708 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 2.83
• LOG S: -4.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4