9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 539728
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)CC)CC2)CCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c1-2-22-25-16-21(17-26-22)18-27-14-11-24(12-15-27)10-8-23(29)28(19-24)13-9-20-6-4-3-5-7-20/h3-7,16-17H,2,8-15,18-19H2,1H3
• InChIKey: IBSSTQYTIZDDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6340132
• LogD (pH = 7.4): 2.4079962
• Log P: 3.1037884
• 摩尔折射率: 117.046 cm^3
• 极化性: 45.120853 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6