2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 486785
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2cc(ccc2)C)CC2(CN(Cc3cnc(nc3)CC)CC2)CCC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H30N4O/c1-3-21-24-13-19(14-25-21)15-26-11-9-23(16-26)8-5-10-27(17-23)22(28)20-7-4-6-18(2)12-20/h4,6-7,12-14H,3,5,8-11,15-17H2,1-2H3
• InChIKey: KXOOUGLDYXMXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8119896
• LogD (pH = 7.4): 2.5816288
• Log P: 3.2528079
• 摩尔折射率: 113.2808 cm^3
• 极化性: 42.978382 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: 1.51
• LOG S: -3.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4