8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 787324
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)CCc1nc([nH]n1)C)CC2
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-21-17(24-23-14)7-8-18(26)25-11-9-20(10-12-25)13-16(19(27)22-20)15-5-3-2-4-6-15/h2-6,16H,7-13H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: JGOZZWOJPGCIBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62294364
• LogD (pH = 7.4): 0.6159668
• Log P: 0.6237387
• 摩尔折射率: 102.7735 cm^3
• 极化性: 38.841305 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.16
• LOG S: -3.05
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4