1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 474491
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCCN(C2)Cc1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H31N5O/c1-18-23-20(25-24-18)9-10-21(28)27-14-6-12-22(17-27)11-5-13-26(16-22)15-19-7-3-2-4-8-19/h2-4,7-8H,5-6,9-17H2,1H3,(H,23,24,25)
• InChIKey: QARVQWUWVGVXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-benzyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.381457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7236984
• LogD (pH = 7.4): 0.9187573
• Log P: 2.0115297
• 摩尔折射率: 112.4887 cm^3
• 极化性: 42.825195 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5