1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 570719
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H31N5O/c1-19-5-2-6-20(13-19)14-25-10-4-8-22(15-25)9-12-26(16-22)21(28)7-3-11-27-18-23-17-24-27/h2,5-6,13,17-18H,3-4,7-12,14-16H2,1H3
• InChIKey: QJCRNMSBCFQTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-(3-methylbenzyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0753255
• LogD (pH = 7.4): 0.5003303
• Log P: 2.1443298
• 摩尔折射率: 123.7255 cm^3
• 极化性: 42.827587 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6