8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 790187
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)CC)CC2)CCCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-2-22-25-16-21(17-26-22)18-27-13-10-24(11-14-27)15-23(29)28(19-24)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,16-17H,2,6,9-15,18-19H2,1H3
• InChIKey: COYQMKZGGLVQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-ethylpyrimidin-5-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7667958
• LogD (pH = 7.4): 2.5169547
• Log P: 3.1037884
• 摩尔折射率: 117.046 cm^3
• 极化性: 45.12103 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.61
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7