9-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 635714
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cnc(nc1)CC)CC2)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-14-18(15-25-21)16-27-11-9-23(10-12-27)13-20(22(28)26(2)17-23)19-7-5-4-6-8-19/h4-8,14-15,20H,3,9-13,16-17H2,1-2H3
• InChIKey: IXDJIUXNDIZRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-ethylpyrimidin-5-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethyl-5-pyrimidinyl)methyl]-2-methyl-4-phenyl-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): 0.3590674
• LogD (pH = 7.4): 2.1283207
• Log P: 2.7974567
• 摩尔折射率: 112.3479 cm^3
• 极化性: 43.275265 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.84
• LOG S: -3.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4