7-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 395478
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(cnn1)CCc1ccccc1)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1nncn1CCc1ccccc1)COCC2
• InChI: InChI=1S/C19H24N4O2/c24-18-6-8-19(9-11-25-14-19)13-23(18)12-17-21-20-15-22(17)10-7-16-4-2-1-3-5-16/h1-5,15H,6-14H2
• InChIKey: IFLOCKNEUJPIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6758424
• LogD (pH = 7.4): 0.6759584
• Log P: 0.6759598
• 摩尔折射率: 96.7945 cm^3
• 极化性: 36.40666 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.33
• LOG S: -3.46
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5