3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one

• ChemBase编号: 846576
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1nnc([nH]1)CCC(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-19-24-21(26-25-19)10-11-22(29)28-16-13-23(18-28)12-6-15-27(17-23)14-5-9-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-18H2,1H3,(H,24,25,26)
• InChIKey: FFSOSNGOYGXTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• 别名: 2-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.699447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7581329
• LogD (pH = 7.4): -0.42473966
• Log P: 1.4318631
• 摩尔折射率: 117.3695 cm^3
• 极化性: 44.6045 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7